Gaussian 09 GINC-KIMIK2077 CBGUSER 000146680 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 360.23179999999974 0 1 AuxInfo=1/0/N:27,28,15,16,17,18,25,26,23,24,7,8,11,12,21,22,9,10,19,20,13,14,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1,25.1,26.1/rA:42OOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s9;s10;s1s7s9;s2s8s10;s7;s8;s11s15;s12s16;s3s11;s4s12;s5s9;s6s10;s19;s20;s21s23;s22s24;s23;s24;s15;s16;s17;s18;s25;s26;s27;s27;s27;s28;s28;s28;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7718.inp" -scrdir="/scratch/" chk=000146680.chk nprocshared=4 mem=3GB #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 000146680 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 16 16 16 16 16 16 12 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 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 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 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 R43 R44 R45 1 1 2 2 3 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 15 15 16 16 17 18 19 20 21 22 23 23 24 24 25 26 27 27 27 28 28 28 13 41 14 42 19 20 21 22 8 13 15 14 16 11 13 21 12 14 22 17 19 18 20 17 29 18 30 31 32 23 24 25 26 25 27 26 28 33 34 35 36 37 38 39 40 1.366 0.9684 1.366 0.9691 1.226 1.226 1.225 1.225 1.4502 1.3949 1.3936 1.3949 1.3936 1.3957 1.3997 1.4733 1.3958 1.3997 1.4732 1.3999 1.4768 1.3999 1.4768 1.3954 1.0877 1.3954 1.0878 1.0868 1.0868 1.4883 1.4885 1.4771 1.4771 1.338 1.4983 1.338 1.4981 1.0857 1.0858 1.0953 1.095 1.0949 1.095 1.0953 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 A74 13 14 8 8 13 7 7 14 11 11 13 12 12 14 9 9 17 10 10 18 1 1 7 2 2 8 7 7 17 8 8 18 11 11 15 12 12 16 3 3 11 4 4 12 5 5 9 6 6 10 19 19 25 20 20 26 21 21 23 22 22 24 23 23 23 35 35 36 24 24 24 38 38 39 1 2 7 7 7 8 8 8 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107.6135 108.5808 110.4482 112.0175 110.4497 107.6128 108.5703 107.6119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 42 42 13 13 15 15 8 8 15 15 8 8 13 13 7 7 16 16 7 7 14 14 13 13 21 21 11 11 21 21 11 11 13 13 14 14 22 22 12 12 22 22 12 12 14 14 9 9 19 19 9 9 17 17 10 10 20 20 10 10 18 18 7 7 29 29 8 8 30 30 3 3 11 11 4 4 12 12 5 5 9 9 6 6 10 10 19 19 27 27 19 19 19 25 25 25 20 20 28 28 20 20 20 26 26 26 1 1 2 2 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 13 13 14 14 8 8 8 8 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 11 11 11 11 13 13 13 13 21 21 21 21 12 12 12 12 14 14 14 14 22 22 22 22 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 27 27 27 27 27 27 26 26 26 26 28 28 28 28 28 28 7 9 8 10 14 16 14 16 1 9 1 9 17 29 17 29 2 10 2 10 18 30 18 30 17 19 17 19 1 7 1 7 5 25 5 25 18 20 18 20 2 8 2 8 6 26 6 26 15 31 15 31 3 23 3 23 16 32 16 32 4 24 4 24 11 31 11 31 12 32 12 32 25 27 25 27 26 28 26 28 23 33 23 33 24 34 24 34 21 33 21 33 35 36 37 35 36 37 22 34 22 34 38 39 40 38 39 40 179.713 -0.2869 0.7193 -179.2873 -90.1621 89.9127 89.916 -90.0091 0.075 -179.9251 179.9958 -0.0043 179.9275 -0.0937 0.0048 179.9837 0.075 -179.9185 179.9992 0.0057 179.924 -0.081 -0.0019 179.993 -0.0074 179.9682 -179.9614 0.0143 -179.9945 0.0056 -0.0402 179.96 -179.9832 -0.0183 0.0626 -179.9725 -0.0008 179.9781 -179.9742 0.0046 -179.9976 -0.0044 -0.0239 179.9693 -179.9843 -0.0028 0.0421 -179.9764 0.0079 -179.9975 -179.968 0.0265 179.984 -0.0042 -0.0403 179.9715 0.0045 179.999 -179.9745 0.02 179.9911 -0.0074 -0.03 179.9715 -0.0066 179.9987 -179.9859 0.0194 -0.0032 -179.9979 -179.9983 0.0071 -179.9897 0.0621 -0.0016 -179.9499 -179.9896 0.051 0.0089 -179.9505 179.9791 -0.0427 0.0128 179.991 179.9867 -0.0402 0.0045 179.9775 -0.0031 -179.9803 179.9424 -0.0348 179.9555 60.0213 -60.1074 0.0082 -119.926 119.9453 -0.0076 -179.9795 179.9496 -0.0223 -60.096 179.9627 60.0216 119.9453 0.0041 -119.937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 237 252 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 42 42 42 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= 19306 NPrTT= 101206 LenC2= 15141 LenP2D= 47467. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 2.20D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 237 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00455 0.00598 0.00790 0.01047 0.01156 0.01358 0.01417 0.01517 0.01652 0.01711 0.01730 0.01740 0.01845 0.01851 0.01933 0.01951 0.01966 0.02032 0.02093 0.02123 0.02130 0.02136 0.02154 0.02157 0.02181 0.02222 0.02250 0.02280 0.02411 0.02661 0.03087 0.03752 0.04367 0.06593 0.07097 0.07201 0.07302 0.07442 0.09179 0.10960 0.14642 0.15932 0.15984 0.16000 0.16000 0.16003 0.16005 0.16009 0.16015 0.16029 0.16046 0.16144 0.19040 0.21214 0.22258 0.22545 0.22699 0.23230 0.23519 0.23823 0.24491 0.24694 0.24897 0.24987 0.24999 0.25006 0.25014 0.25052 0.25125 0.25321 0.26248 0.26950 0.30375 0.30769 0.31446 0.32545 0.32686 0.33097 0.33231 0.33607 0.33957 0.34199 0.34218 0.34239 0.34243 0.34257 0.34610 0.34844 0.35073 0.35104 0.35189 0.35192 0.35272 0.35307 0.35920 0.36453 0.38789 0.39915 0.41153 0.42700 0.43046 0.43999 0.44746 0.45526 0.45895 0.45950 0.46344 0.47402 0.48283 0.49304 0.56033 0.56241 0.57295 0.68197 0.77040 0.84870 0.92791 0.93072 0.99651 1.32694 RFO step: Lambda=-1.19792930D-06. 1 2 3 0.00133544 0.00000141 0.00000000 0.00000105 0.00000053 0.00000053 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 R43 R44 R45 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 A72 A73 A74 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 2.61245 2.03765 2.58046 1.93337 2.40664 2.40792 2.46812 2.40468 2.82072 2.71143 2.69484 2.73988 2.68987 2.69067 2.69991 2.77292 2.69648 2.71983 2.83182 2.66393 2.81524 2.67107 2.83773 2.66595 2.06747 2.64581 2.06927 2.06739 2.06652 2.85019 2.81790 2.76352 2.81658 2.60166 2.84191 2.58866 2.84860 2.06971 2.07281 2.08133 2.08952 2.08911 2.08871 2.08255 2.08897 1.87136 1.94076 2.19346 2.07164 2.01757 2.18376 2.04168 2.05532 2.10247 2.09552 2.08518 2.08158 2.06671 2.13482 2.07101 2.09978 2.11231 2.10347 2.13224 2.04719 2.09853 2.06101 2.12358 2.13298 2.05346 2.09595 2.15294 2.06060 2.06927 2.13405 2.07153 2.07722 2.09793 2.07413 2.11110 2.09277 2.06698 2.12344 2.12907 2.09364 2.06048 2.11270 2.10327 2.06720 2.10057 2.09917 2.08344 2.18102 2.05432 2.04781 2.09305 2.04003 2.15011 2.06882 2.05079 2.16357 2.13408 2.02689 2.12221 2.18282 1.98662 2.11356 1.95142 1.92707 1.92695 1.90676 1.90828 1.83995 1.92941 1.94568 1.92946 1.90574 1.84631 1.90443 -3.09656 0.03254 0.50680 -2.67764 -0.69426 2.52414 2.48352 -0.58127 0.06655 -3.06209 -3.11024 0.04431 3.07516 -0.09645 -0.03384 3.07774 0.12057 -2.97715 -3.09837 0.08709 3.02588 -0.14565 -0.04473 3.06693 -0.01082 -3.13836 3.13529 0.00775 3.13077 -0.02350 -0.01531 3.11360 3.13300 -0.00641 -0.00412 3.13966 0.00600 -3.10934 3.13435 0.01901 3.11469 -0.06881 -0.01313 3.08656 3.09188 -0.04055 -0.06338 3.08738 0.02164 -3.11267 -3.13411 0.01477 3.13476 -0.00554 0.00756 -3.13274 0.03712 -3.10460 -3.12948 0.01199 -3.14154 0.00587 0.02550 -3.11028 0.00146 3.13561 -3.10997 0.02418 -0.01706 3.12467 -3.12862 0.01310 -3.13831 0.00350 0.00202 -3.13935 3.13971 0.00017 -0.00767 3.13598 -3.13650 0.00278 0.00292 -3.14099 -3.09176 0.02937 0.04135 -3.12071 -0.00080 -3.13996 3.14056 0.00140 -3.13019 1.02619 -1.00153 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-0.00024 -0.00004 -0.00009 -0.00010 0.00001 -0.00004 -0.00018 0.00016 0.00002 -0.00002 0.00001 -0.00004 -0.00002 0.00006 -0.00001 0.00004 -0.00001 0.00000 0.00004 0.00002 0.00007 0.00002 -0.00005 0.00003 -0.00007 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00017 -0.00060 0.00018 -0.00036 0.00019 0.00025 -0.00041 0.00020 0.00000 0.00008 -0.00008 -0.00008 0.00006 0.00002 0.00012 0.00004 -0.00016 0.00008 0.00000 -0.00008 0.00010 0.00006 -0.00017 -0.00042 0.00037 0.00003 -0.00009 -0.00016 0.00026 -0.00019 -0.00015 0.00035 -0.00007 0.00002 0.00004 0.00000 -0.00004 0.00004 0.00009 -0.00002 -0.00007 0.00006 -0.00003 -0.00003 0.00004 0.00011 -0.00015 0.00004 -0.00001 -0.00005 0.00001 0.00001 -0.00001 0.00010 -0.00006 -0.00004 0.00008 -0.00002 -0.00006 -0.00001 0.00006 -0.00004 -0.00003 0.00007 -0.00006 -0.00005 -0.00005 0.00013 -0.00001 -0.00002 0.00006 -0.00007 0.00009 -0.00006 -0.00136 -0.00180 0.00302 0.00262 -0.00015 -0.00072 -0.00076 -0.00133 -0.00034 0.00011 0.00024 0.00070 0.00039 0.00066 -0.00017 0.00010 -0.00147 -0.00106 -0.00092 -0.00052 0.00082 0.00124 0.00029 0.00071 0.00068 0.00075 0.00158 0.00164 -0.00053 -0.00098 -0.00142 -0.00187 0.00150 -0.00229 0.00238 -0.00141 -0.00003 -0.00016 0.00002 -0.00010 0.00081 0.00040 0.00075 0.00035 -0.00106 0.00152 -0.00101 0.00158 -0.00016 -0.00024 -0.00022 -0.00030 0.00091 -0.00071 0.00097 -0.00065 -0.00021 -0.00017 -0.00009 -0.00004 -0.00269 -0.00104 -0.00281 -0.00117 -0.00010 -0.00001 -0.00036 -0.00028 0.00007 0.00003 -0.00034 -0.00039 -0.00112 -0.00135 0.00046 0.00024 0.00231 0.00230 0.00067 0.00066 -0.00169 -0.00240 0.00209 0.00138 0.00040 0.00098 -0.00199 -0.00141 -0.00117 -0.00043 -0.00094 -0.00020 0.00013 0.00017 0.00001 -0.00010 -0.00006 -0.00022 0.00085 0.00023 0.00086 0.00024 -0.00036 -0.00025 -0.00021 -0.00037 -0.00026 -0.00022 2.61259 2.03821 2.58075 1.93296 2.40665 2.40794 2.46762 2.40460 2.82047 2.71152 2.69468 2.73964 2.68983 2.69057 2.69982 2.77293 2.69644 2.71964 2.83199 2.66395 2.81522 2.67108 2.83769 2.66592 2.06753 2.64579 2.06931 2.06738 2.06653 2.85023 2.81792 2.76359 2.81660 2.60161 2.84195 2.58859 2.84861 2.06971 2.07282 2.08133 2.08950 2.08910 2.08871 2.08256 2.08895 1.87119 1.94016 2.19364 2.07128 2.01777 2.18400 2.04126 2.05552 2.10247 2.09561 2.08510 2.08150 2.06677 2.13484 2.07112 2.09982 2.11215 2.10355 2.13224 2.04711 2.09863 2.06107 2.12341 2.13256 2.05384 2.09598 2.15284 2.06043 2.06954 2.13386 2.07138 2.07757 2.09786 2.07415 2.11115 2.09277 2.06694 2.12348 2.12916 2.09362 2.06040 2.11275 2.10324 2.06717 2.10062 2.09928 2.08329 2.18106 2.05431 2.04776 2.09306 2.04003 2.15009 2.06892 2.05073 2.16353 2.13416 2.02688 2.12215 2.18282 1.98667 2.11353 1.95139 1.92714 1.92689 1.90672 1.90824 1.84008 1.92941 1.94566 1.92952 1.90566 1.84640 1.90437 -3.09792 0.03074 0.50982 -2.67503 -0.69440 2.52343 2.48276 -0.58260 0.06621 -3.06198 -3.10999 0.04501 3.07555 -0.09579 -0.03401 3.07784 0.11910 -2.97822 -3.09929 0.08657 3.02669 -0.14441 -0.04445 3.06764 -0.01014 -3.13762 3.13687 0.00939 3.13024 -0.02448 -0.01673 3.11173 3.13450 -0.00870 -0.00174 3.13825 0.00596 -3.10950 3.13438 0.01891 3.11550 -0.06840 -0.01238 3.08691 3.09081 -0.03903 -0.06438 3.08896 0.02148 -3.11291 -3.13433 0.01447 3.13567 -0.00625 0.00853 -3.13340 0.03691 -3.10477 -3.12956 0.01194 3.13896 0.00482 0.02269 -3.11144 0.00137 3.13560 -3.11033 0.02390 -0.01698 3.12470 -3.12897 0.01272 -3.13943 0.00216 0.00249 -3.13911 -3.14117 0.00247 -0.00700 3.13664 -3.13819 0.00039 0.00500 -3.13961 -3.09136 0.03035 0.03936 -3.12212 -0.00198 -3.14039 3.13962 0.00121 -3.13006 1.02635 -1.00152 0.01153 -2.11525 2.14007 -0.01581 -3.13615 3.12360 0.00325 -1.01004 -3.13312 1.02854 2.13372 0.01064 -2.11089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000051 0.009019 0.001335 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.073687e-06 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 R43 R44 R45 1 1 2 2 3 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 15 15 16 16 17 18 19 20 21 22 23 23 24 24 25 26 27 27 27 28 28 28 13 41 14 42 19 20 21 22 8 13 15 14 16 11 13 21 12 14 22 17 19 18 20 17 29 18 30 31 32 23 24 25 26 25 27 26 28 33 34 35 36 37 38 39 40 1.3824 1.0783 1.3655 1.0231 1.2735 1.2742 1.3061 1.2725 1.4927 1.4348 1.426 1.4499 1.4234 1.4238 1.4287 1.4674 1.4269 1.4393 1.4985 1.4097 1.4898 1.4135 1.5017 1.4108 1.0941 1.4001 1.095 1.094 1.0936 1.5083 1.4912 1.4624 1.4905 1.3767 1.5039 1.3699 1.5074 1.0952 1.0969 1.1014 1.1057 1.1055 1.1053 1.102 1.1054 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 A72 A73 A74 13 14 8 8 13 7 7 14 11 11 13 12 12 14 9 9 17 10 10 18 1 1 7 2 2 8 7 7 17 8 8 18 11 11 15 12 12 16 3 3 11 4 4 12 5 5 9 6 6 10 19 19 25 20 20 26 21 21 23 22 22 24 23 23 23 35 35 36 24 24 24 38 38 39 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 41 42 13 15 15 14 16 16 13 21 21 14 22 22 17 19 19 18 20 20 7 9 9 8 10 10 17 29 29 18 30 30 15 31 31 16 32 32 11 23 23 12 24 24 9 25 25 10 26 26 25 27 27 26 28 28 23 33 33 24 34 34 35 36 37 36 37 37 38 39 40 39 40 40 107.2209 111.1972 125.6759 118.696 115.5984 125.1201 116.9796 117.7611 120.4626 120.0647 119.4722 119.2657 118.4137 122.316 118.6599 120.3084 121.0267 120.5198 122.1686 117.2954 120.2367 118.0873 121.672 122.2107 117.6548 120.0889 123.3542 118.0635 118.5607 122.2723 118.6901 119.0159 120.2024 118.839 120.9572 119.9069 118.4291 121.6641 121.9865 119.9568 118.0567 121.0486 120.5087 118.4418 120.3541 120.2735 119.3723 124.9631 117.704 117.3309 119.9231 116.8849 123.192 118.5348 117.5016 123.9635 122.2735 116.1325 121.5938 125.0664 113.8247 121.0983 111.8082 110.4131 110.4062 109.2496 109.3366 105.4214 110.5471 111.479 110.5498 109.1906 105.7855 109.1157 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 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 41 41 42 42 13 13 15 15 8 8 15 15 8 8 13 13 7 7 16 16 7 7 14 14 13 13 21 21 11 11 21 21 11 11 13 13 14 14 22 22 12 12 22 22 12 12 14 14 9 9 19 19 9 9 17 17 10 10 20 20 10 10 18 18 7 7 29 29 8 8 30 30 3 3 11 11 4 4 12 12 5 5 9 9 6 6 10 10 19 19 27 27 19 19 19 25 25 25 20 20 28 28 20 20 20 26 26 1 1 2 2 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 13 13 14 14 8 8 8 8 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 11 11 11 11 13 13 13 13 21 21 21 21 12 12 12 12 14 14 14 14 22 22 22 22 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 17 17 17 17 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 27 27 27 27 27 27 26 26 26 26 28 28 28 28 28 7 9 8 10 14 16 14 16 1 9 1 9 17 29 17 29 2 10 2 10 18 30 18 30 17 19 17 19 1 7 1 7 5 25 5 25 18 20 18 20 2 8 2 8 6 26 6 26 15 31 15 31 3 23 3 23 16 32 16 32 4 24 4 24 11 31 11 31 12 32 12 32 25 27 25 27 26 28 26 28 23 33 23 33 24 34 24 34 21 33 21 33 35 36 37 35 36 37 22 34 22 34 38 39 40 38 39 -177.4199 1.8643 29.0376 -153.4176 -39.778 144.6227 142.2952 -33.3042 3.813 -175.445 -178.2034 2.5386 176.1938 -5.5261 -1.9389 176.3412 6.9084 -170.5782 -177.5236 4.9899 173.3699 -8.3452 -2.563 175.7219 -0.6201 -179.8149 179.6389 0.4441 179.3802 -1.3465 -0.8773 178.396 179.5077 -0.3674 -0.2359 179.889 0.3436 -178.1522 179.5852 1.0894 178.4585 -3.9424 -0.7522 176.8469 177.1515 -2.3234 -3.6314 176.8938 1.2397 -178.3426 -179.5715 0.8461 179.6084 -0.3176 0.433 -179.493 2.127 -177.8804 -179.3058 0.6868 180.0028 0.3361 1.461 -178.2058 0.0839 179.6573 -178.1881 1.3853 -0.9773 179.0303 -179.2569 0.7508 -179.8117 0.2007 0.1159 -179.8717 -180.1081 0.0095 -0.4395 179.6782 -179.7081 0.1595 0.1671 -179.9653 -177.1446 1.6825 2.3693 -178.8036 -0.046 -179.9064 179.9408 0.0804 -179.3467 58.7961 -57.3832 0.6661 -121.1911 122.6296 -0.9548 -179.7018 178.9194 0.1724 -57.8502 -179.5003 58.9432 122.2744 0.6244 -DE/DX = -0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 0 0 0 0 360.23179999999974 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0.13699 0.22415 0.22678 1.17414 0.81429 0.72505 0.71898 0.86816 0.94420 0.94415 0.14401 0.22687 0.22872 0.51574 0.20716 0.51783 0.22303 0.51273 0.19527 0.51372 0.20038 0.51403 0.20637 0.51516 0.21115 0.51298 0.25997 0.50749 0.23847 0.50748 0.23808 0.50858 0.24207 0.51359 0.26309 0.50866 0.24308 0.46874 0.14112 0.49047 0.13948 4.2308 0.4725 -1.3505 4.4662 -137.2016 -170.1003 -165.6110 7.6467 3.8304 3.5442 20.4360 -12.4626 -7.9734 7.6467 3.8304 3.5442 65.1369 6.2933 -17.5652 14.4110 3.7934 110.4619 10.3906 5.9725 -18.2561 -53.2528 -14195.5352 -1340.1332 -1269.0874 656.8223 -8.0864 -21.2037 17.8040 3.1159 14.3619 -3179.3942 -3081.9873 -452.4659 19.2590 16.3090 -7.3096 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 360.23179999999974 AuxInfo=1/0/N:27,28,15,16,17,18,25,26,23,24,7,8,11,12,21,22,9,10,19,20,13,14,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1,25.1,26.1/rA:42OOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s9;s10;s1s7s9;s2s8s10;s7;s8;s11s15;s12s16;s3s11;s4s12;s5s9;s6s10;s19;s20;s21s23;s22s24;s23;s24;s15;s16;s17;s18;s25;s26;s27;s27;s27;s28;s28;s28;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.537711 0.000000 6.089911 7.788059 0.000000 7.745771 6.088969 11.286971 0.000000 2.451774 4.801444 5.490031 10.166466 0.000000 5.095165 2.684085 10.400609 5.481358 7.250397 0.000000 2.442876 3.040545 5.185261 6.533244 4.267250 5.498888 0.000000 3.002635 2.465250 6.630795 5.106904 5.279480 4.445967 1.492663 0.000000 2.410872 4.443712 3.693858 8.986362 2.407481 7.127731 2.500545 3.901842 0.000000 4.445348 2.400117 9.050089 3.715619 6.886797 2.459746 3.901699 2.503204 6.090048 0.000000 3.719610 5.424712 2.418953 9.314115 3.692667 8.069558 2.904099 4.392641 1.423839 6.774519 0.000000 5.392750 3.701208 9.373891 2.419172 7.831679 3.704853 4.348417 2.865026 6.749584 1.426914 7.229699 0.000000 1.382448 3.122143 4.892993 7.683852 2.832735 5.792680 1.434828 2.604778 1.428733 4.684094 2.476138 5.394447 0.000000 3.086008 1.365522 7.742481 4.891922 5.515011 3.003024 2.611565 1.449881 4.667401 1.439270 5.416719 2.472962 3.263192 0.000000 3.701055 4.335679 4.302915 7.020678 5.048432 6.678388 1.426047 2.511137 2.802557 4.918604 2.445068 5.092450 2.420836 3.793110 0.000000 4.296481 3.728154 7.136227 4.211841 6.488695 5.193373 2.486360 1.423419 4.915612 2.836590 5.129632 2.435488 3.772344 2.459846 2.914063 0.000000 4.205938 5.362684 2.893825 8.411131 4.844236 7.855689 2.497215 3.833945 2.437183 6.261733 1.409691 6.498096 2.824309 5.045165 1.410758 4.282947 0.000000 5.324929 4.213115 8.511475 2.812015 7.651482 4.916787 3.796229 2.472776 6.250288 2.466269 6.519195 1.413469 5.021763 2.848589 4.260913 1.400100 5.644913 0.000000 4.937827 6.806358 1.273540 10.766439 4.216849 9.464005 4.393824 5.881809 2.527376 8.257084 1.489761 8.714007 3.840376 6.887707 3.816484 6.571560 2.524195 7.966017 0.000000 6.814032 4.963194 10.821041 1.274219 9.262009 4.207645 5.845478 4.365288 8.249865 2.563730 8.716324 1.501661 6.888301 3.868793 6.523885 3.785980 7.933828 2.489899 10.196837 0.000000 2.802221 5.134533 4.184122 10.161655 1.306073 7.751485 3.830842 5.104577 1.467369 7.065300 2.504769 7.868108 2.501477 5.637187 4.269828 6.206955 3.784466 7.491970 2.910833 9.351063 0.000000 5.241979 2.874778 10.267964 4.214129 7.587824 1.272501 5.176461 3.892934 7.143177 1.498535 7.956132 2.513290 5.743798 2.573539 6.264531 4.334194 7.557591 3.820517 9.411783 2.939949 7.951582 0.000000 5.118847 7.260366 2.411443 11.768731 3.661924 9.924134 5.270303 6.740914 2.919491 8.993403 2.570584 9.605711 4.347548 7.570729 5.014793 7.593954 3.873833 8.979314 1.508256 11.105728 2.486781 10.026429 0.000000 7.339563 5.199282 11.847042 2.403423 9.772091 3.644343 6.753624 5.279780 9.039123 2.973367 9.650577 2.571286 7.633229 4.412060 7.584457 5.005815 8.983830 3.843060 11.138706 1.491170 10.017726 2.538517 11.940258 0.000000 4.264337 6.551926 3.645375 11.480635 2.402119 9.168934 5.029418 6.404832 2.529185 8.470509 2.898274 9.223662 3.831412 7.035928 5.156836 7.417411 4.307884 8.753724 2.498378 10.717387 1.462391 9.381523 1.376739 11.431105 0.000000 6.664813 4.358300 11.571083 3.618484 9.031689 2.367331 6.445711 5.053816 8.542813 2.553048 9.293833 2.863137 7.131067 3.894222 7.435283 5.159494 8.785739 4.274579 10.767073 2.460011 9.393392 1.490470 11.442390 1.369858 10.826361 0.000000 6.599320 8.743251 2.834256 13.204538 4.936669 11.396041 6.730707 8.211519 4.421849 10.486091 3.924388 11.075467 5.850392 9.065737 6.347819 9.009574 5.090213 10.403749 2.566684 12.573256 3.887234 11.518898 1.503876 13.429038 2.534555 12.937240 0.000000 8.829068 6.688208 13.274055 2.844217 11.256842 4.905936 8.217358 6.735536 10.531117 4.479466 11.112842 3.935269 9.127377 5.917606 8.987067 6.327483 10.394520 5.053231 12.600384 2.563559 11.516394 3.938998 13.429015 1.507412 12.930390 2.540869 14.915139 0.000000 4.596031 4.767994 4.953482 6.447147 6.121448 6.819982 2.167614 2.681819 3.895942 4.853722 3.425387 4.767657 3.414230 3.982257 1.094060 2.608161 2.159403 3.803429 4.681936 6.092151 5.363245 6.247580 5.983338 7.251183 6.219676 7.267381 7.245932 8.576071 0.000000 4.719414 4.624912 6.593982 4.846073 6.661998 6.274673 2.657265 2.172950 4.854400 3.931264 4.815781 3.422412 3.951340 3.451728 2.616860 1.095013 3.839204 2.155603 6.165116 4.645197 6.205301 5.428693 7.291291 5.963517 7.278046 6.216900 8.634302 7.208439 2.182709 0.000000 5.299612 6.351725 2.576460 8.921407 5.808577 8.763530 3.483998 4.695695 3.426206 7.081478 2.161452 7.182649 3.918154 5.953224 2.185163 4.924791 1.094013 6.225377 2.723976 8.557430 4.662389 8.406897 4.218302 9.677255 4.935110 9.571158 5.195036 11.039733 2.496784 4.329570 0.000000 6.317486 5.305335 9.057922 2.438149 8.586118 5.844955 4.667178 3.468519 7.085975 3.444882 7.223016 2.159976 5.936538 3.941450 4.916393 2.182567 6.243039 1.093557 8.620296 2.649104 8.363993 4.672666 9.707957 4.132808 9.570797 4.855614 11.090122 5.093588 4.304283 2.505461 6.690470 0.000000 4.860196 7.181905 4.564381 12.332663 2.607238 9.716411 5.968743 7.279748 3.495193 9.215423 3.991510 10.044571 4.677889 7.790827 6.207766 8.344611 5.400718 9.650089 3.510527 11.524098 2.179235 10.028005 2.162152 12.161722 1.095246 11.484890 2.792868 13.659777 7.281452 8.253954 6.023861 10.493043 0.000000 7.324784 4.966002 12.432285 4.543360 9.604941 2.528333 7.338696 6.003572 9.310399 3.510369 10.132674 3.957116 7.910956 4.742214 8.377575 6.216632 9.697621 5.369569 11.587615 3.474905 10.063920 2.178402 12.186754 2.152173 11.501154 1.096883 13.677366 2.795897 8.256576 7.285370 10.508099 5.943898 12.098141 0.000000 6.929012 9.158737 3.923783 13.902626 4.958687 11.775414 7.403065 8.855193 4.971123 11.037428 4.736554 11.713947 6.372385 9.602669 7.181608 9.738117 6.001545 11.119467 3.512940 13.214504 4.130323 11.989052 2.169189 13.999407 2.669909 13.432618 1.101390 15.495975 8.134889 9.428008 6.208225 11.850224 2.469089 14.120691 0.000000 7.136769 9.327603 2.796779 13.408686 5.602015 12.006433 7.072639 8.542846 4.900254 10.911879 4.239804 11.382648 6.305829 9.518356 6.570728 9.197663 5.266175 10.596813 2.837616 12.865843 4.517919 12.032001 2.155052 13.810673 3.259535 13.411360 1.105725 15.275704 7.403869 8.703662 5.235700 11.197492 3.564001 14.204526 1.799636 0.000000 7.134826 9.086698 2.775443 13.529699 5.612816 11.703564 7.075348 8.564844 4.898897 10.820504 4.233779 11.409985 6.304315 9.413012 6.563148 9.358402 5.252752 10.744608 2.827114 12.901070 4.523691 11.840080 2.154802 13.752209 3.267091 13.257474 1.105511 15.234598 7.385034 8.986181 5.210051 11.427871 3.577683 13.990814 1.800430 1.759229 0.000000 9.160984 7.207789 13.610209 2.800655 11.577510 5.597161 8.559431 7.067008 10.869244 4.957866 11.452262 4.252022 9.467318 6.360577 9.328549 6.530889 10.734592 5.210759 12.937993 2.835562 11.847126 4.580905 13.764019 2.159522 13.261362 3.270601 15.249131 1.105300 8.917283 7.333400 11.377297 5.101827 13.985397 3.578173 15.827989 15.549095 15.628179 0.000000 9.271802 7.029351 13.982371 3.932008 11.656090 4.905022 8.880037 7.419207 11.104254 5.020451 11.770004 4.737923 9.688833 6.442958 9.732755 7.169893 11.127682 5.966475 13.255607 3.503036 12.007545 4.168713 14.011883 2.168714 13.439805 2.678536 15.505592 1.102036 9.386369 8.107823 11.817295 6.109789 14.116664 2.474382 16.037810 15.923232 15.822036 1.799156 0.000000 9.394939 7.226801 13.449333 2.815220 11.839599 5.564742 8.533920 7.074896 10.926680 4.961098 11.388433 4.260518 9.557077 6.376604 9.156046 6.548868 10.560377 5.234979 12.862921 2.843496 11.998890 4.566904 13.783625 2.159659 13.379237 3.263553 15.249220 1.105436 8.628703 7.362005 11.116177 5.141262 14.162391 3.564583 15.887615 15.591472 15.507220 1.763079 1.798430 0.000000 1.078278 3.433483 6.009757 8.800260 1.449535 5.881300 3.320417 4.059524 2.385804 5.475150 3.808258 6.455629 1.989093 4.138380 4.407900 5.324376 4.616207 6.383726 4.773414 7.860287 2.163098 6.164922 4.635979 8.334051 3.577507 7.596319 6.050012 9.814472 5.397204 5.659815 5.684943 7.358386 3.999403 8.186247 6.233724 6.648819 6.655545 10.136644 10.211340 10.415002 0.000000 1.546411 1.023096 7.125792 6.823976 3.787594 3.595084 2.693332 2.580724 3.612443 3.238337 4.737621 4.418191 2.349485 1.980321 4.054518 3.957749 4.897406 4.697245 6.063787 5.760910 4.172925 3.829282 6.394447 6.097971 5.608403 5.297588 7.876791 7.590498 4.698686 4.690474 5.948003 5.773647 6.204559 5.902270 8.243473 8.467788 8.284347 8.036912 7.955495 8.153637 2.410464 0.000000 0.5368197 0.0751807 0.0676713 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= 289 289 289 289 289 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 19306 NPrTT= 101206 LenC2= 14910 LenP2D= 46633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 2.33D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 285 285 285 285 285 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1295.96059491611 -1296.02313035094 -0.062535434839 -1294.09555073118 1.927579619766 -1296.21408960149 -2.118538870313 -1293.96705720568 2.247032395807 -1294.15915814596 -0.192100940277 -1296.34132868320 -2.182170537234 -1296.43157382554 -0.090245142340 -1296.44022503122 -0.008651205681 -1296.44160861359 -0.001383582375 -1296.44189001221 -0.000281398616 -1296.44194508889 -0.000055076683 -1296.44195090765 -0.000005818761 -1296.44193231002 0.000018597635 -1296.44199023545 -0.000057925434 -1296.44193975610 0.000050479347 -1296.44199486941 -0.000055113306 -1296.44199797120 -0.000003101793 -1296.44199799864 -0.000000027433 -1296.44199800024 -0.000000001600 -1296.44199800025 -0.000000000014 -1296.44199800021 0.000000000039 -1296.44199800027 -0.000000000059 -1296.44199800 23 1.292561336044e+03 -7.851298126042e+03 2.850527066927e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 402653184 MDV= 402458075 LenX= 402458075 LenY= 402362770 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. Integral accuracy reduced to 1.0D-05 until final iterations. 1.66454350e+00 1.85900058e-01 -5.31316305e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 8 8 6 6 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 1 -0.036786063 -0.012175371 -0.016779848 -0.018690314 -0.014724118 0.016453402 0.029344687 -0.042579570 -0.038156482 -0.029667861 0.044032835 -0.039601499 -0.034981103 0.058316020 0.052956839 0.019651520 -0.047815394 0.044386539 -0.005751244 -0.011132768 -0.004547850 -0.004202232 0.017408317 -0.011789000 0.011282363 0.009363233 0.010076184 -0.002988127 -0.013577438 0.013150142 0.000171333 -0.007956963 -0.007878654 0.002303931 0.006533354 -0.006631362 -0.000296122 0.012703689 0.012199515 0.008797839 0.000078607 0.000139900 0.005390754 -0.005568037 -0.004307492 -0.005254236 0.005697903 -0.005309822 0.005438032 -0.008059368 -0.007996117 -0.001460529 0.008439520 -0.008804483 -0.018291858 0.030254659 0.027584662 0.017610367 -0.032796199 0.030241211 0.038487214 -0.049802889 -0.043900222 -0.024932214 0.030209926 -0.026271426 0.020007678 -0.015113797 -0.012350980 -0.018802339 0.014785089 -0.012164506 -0.015055088 0.015430399 0.013088966 0.011144323 -0.011332531 0.009687781 0.001088332 0.002621617 0.002771316 -0.001927953 -0.001671788 0.001925250 -0.005721720 -0.000490023 -0.001123365 0.005317555 0.001182522 -0.001238258 0.007132316 -0.001994888 -0.001028265 -0.006879202 0.002101180 -0.001074637 0.001717315 0.004851572 0.005082058 -0.001692052 -0.004976415 0.005224773 0.000666509 0.003781778 0.003848533 0.002621650 -0.003033818 -0.006472827 0.002168924 -0.006846117 -0.002611085 -0.002325824 0.006836795 -0.002504646 -0.000643858 -0.003946025 0.004003076 -0.002834117 0.002958288 -0.006446165 0.027511859 0.016453939 0.020165870 0.021329553 0.001552274 -0.003997023 0.058316020 0.018479560 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1296.48620260080 -1296.48630450395 -0.000101903144 -1296.48617367022 0.000130833730 -1296.48631220328 -0.000138533060 -1296.48632297387 -0.000010770592 -1296.48642632644 -0.000103352570 -1296.48646040588 -0.000034079442 -1296.48642778793 0.000032617954 -1296.48646044410 -0.000032656179 -1296.48646290115 -0.000002457045 -1296.48646290902 -0.000000007869 -1296.48646290937 -0.000000000351 -1296.48646290948 -0.000000000109 -1296.48646290951 -0.000000000033 -1296.48646291 14 1.290436424262e+03 -7.762374626621e+03 2.807276489092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306922 IEndB= 306922 NGot= 402653184 MDV= 402458075 LenX= 402458075 LenY= 402362770 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. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 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 V V V V V V V V V V V V V V V V V V V V V -18.826634 -18.810623 -18.789514 -18.781755 -18.767451 -18.754465 -10.036096 -10.023575 -10.023086 -10.000308 -9.999355 -9.993728 -9.976407 -9.970562 -9.964746 -9.962082 -9.957610 -9.953553 -9.953485 -9.948234 -9.943212 -9.942011 -9.938873 -9.936362 -9.927739 -9.923755 -9.922981 -9.901109 -1.023933 -0.987802 -0.980635 -0.973092 -0.959136 -0.944659 -0.836396 -0.810408 -0.794260 -0.769919 -0.750206 -0.728368 -0.710650 -0.696297 -0.686280 -0.657957 -0.650745 -0.622818 -0.618262 -0.594773 -0.582759 -0.570129 -0.562039 -0.538700 -0.517099 -0.508158 -0.498680 -0.492493 -0.473260 -0.464237 -0.457884 -0.446226 -0.440399 -0.437667 -0.430252 -0.418461 -0.411930 -0.406159 -0.405329 -0.400168 -0.395931 -0.388774 -0.385065 -0.382240 -0.377871 -0.376584 -0.372596 -0.368495 -0.364330 -0.357795 -0.356606 -0.350783 -0.349426 -0.344745 -0.336533 -0.332056 -0.329134 -0.310662 -0.288712 -0.286612 -0.280253 -0.263603 -0.256733 -0.250987 -0.239680 -0.239215 -0.218975 -0.214934 -0.195905 -0.178175 -0.144841 -0.101989 -0.090444 -0.071785 -0.054210 -0.032721 -0.006104 0.002279 0.032693 0.052286 0.072504 0.079748 0.082270 0.090185 0.095975 0.099119 0.110349 0.116425 0.119205 0.122161 0.126448 0.134186 0.143508 0.146175 0.147771 0.155082 0.157405 0.159406 0.163053 0.169701 0.173188 0.176088 0.181335 0.183908 0.190162 0.197622 0.202625 0.209305 0.210478 0.217025 0.220461 0.226846 0.232572 0.233933 0.237092 0.243799 0.250097 0.250822 0.256710 0.262424 0.267256 0.271350 0.273620 0.278705 0.281843 0.291395 0.294966 0.300788 0.303257 0.309281 0.312992 0.320135 0.320462 0.326454 0.329428 0.333042 0.341116 0.343811 0.347628 0.350974 0.352876 0.360962 0.365376 0.365861 0.370752 0.376035 0.381825 0.386472 0.392503 0.396936 0.400090 0.407247 0.411919 0.417523 0.425322 0.432216 0.440286 0.445480 0.454044 0.460559 0.466687 0.474798 0.479752 0.486740 0.491617 0.493995 0.498302 0.509665 0.514358 0.520049 0.527840 0.531233 0.537861 0.546438 0.554190 0.562360 0.578770 0.586453 0.593536 0.595424 0.609155 0.624568 0.636628 0.654427 0.665429 0.692084 0.699933 0.709096 0.710334 0.729518 0.746317 0.750324 0.756519 0.763505 0.769615 0.774421 0.788190 0.793103 0.801531 0.808802 0.815321 0.842181 0.852480 0.863625 0.868285 0.887274 0.894135 0.894776 0.911207 0.920938 0.934976 0.943814 0.966873 0.973221 0.979029 0.988581 1.001161 1.017827 1.026193 1.030116 1.040126 1.040701 1.060401 1.060763 1.070451 1.084005 1.107159 1.109352 1.115334 1.125363 1.141000 1.143246 1.170864 1.178436 1.191292 1.196862 1.218715 1.226522 1.236658 1.270471 1.277344 1.297051 1.320954 1.338287 1.425851 1.450897 1.617104 1.656764 1.688370 1.735185 1.735353 1.778588 22.210735 22.364071 22.448890 22.479612 22.511468 22.543364 22.547363 22.556307 22.579480 22.586508 22.602658 22.616570 22.624700 22.656539 22.668396 22.682745 22.693393 22.709558 22.717312 22.738168 22.761962 22.780330 41.494160 41.508818 41.527794 41.531892 41.552832 41.566100 29.115770 29.116674 29.116907 29.114988 29.116992 29.116805 15.954711 15.954437 15.954251 15.954122 15.955587 15.955272 15.954767 15.953698 15.950708 15.951833 15.952755 15.953686 15.953892 15.953425 15.954115 15.952248 15.952471 15.953508 15.952712 15.953017 15.955295 15.955580 2.413410 2.607981 2.607417 2.635498 2.600841 2.635770 1.594730 1.593270 1.594620 1.599871 1.589878 1.775193 1.649303 1.790888 1.619870 1.545528 1.706909 1.681964 1.576546 1.671781 1.542487 1.699838 1.658646 1.543225 1.533591 1.608870 1.616330 1.660779 1.539187 1.583377 1.628934 1.586049 1.425381 1.202472 1.512227 1.871320 1.201136 1.418688 1.201716 1.508933 1.977276 1.575295 1.655543 1.565552 1.422855 1.412847 1.472981 1.492957 2.068653 1.710527 1.545864 1.398457 1.497225 1.670900 1.664730 1.614763 1.793383 1.706488 1.986873 1.827823 1.294343 2.505672 1.566360 1.568554 1.525438 2.346838 2.342784 1.812946 2.479605 1.919930 1.922661 1.805781 1.526737 1.701508 1.597022 1.911169 2.000008 1.780596 1.856689 2.027324 1.167799 1.498009 1.784288 1.333020 1.376656 1.948008 1.236117 1.907489 1.504441 1.738973 1.696800 1.772789 1.519132 1.597739 0.924118 1.832974 1.457711 1.761305 1.585415 0.922420 1.630714 1.481948 1.484468 1.589754 1.355270 1.569275 1.655210 1.957840 1.333679 1.947427 1.800269 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1.30134 0.95237 1.09792 0.38597 0.33536 0.25891 1.13255 0.85912 0.97830 0.86644 1.30937 0.96224 1.08438 0.39934 0.34046 0.25749 1.13248 0.85922 0.96262 0.90721 1.25057 1.03641 1.09248 0.39890 0.39268 0.28470 1.13259 0.85906 0.98335 0.86823 1.35210 0.94016 1.05189 0.41999 0.32415 0.23701 1.17434 0.81379 0.74925 0.48707 0.90641 0.79384 0.90191 -0.13333 0.18561 -0.14041 1.17430 0.81384 0.74379 0.47868 0.88318 0.82381 0.90542 -0.11231 0.19498 -0.14868 1.17420 0.81378 0.74012 0.48605 0.90221 0.84317 0.90984 -0.07418 0.23251 -0.05590 1.17430 0.81375 0.74346 0.51230 0.89664 0.82060 0.89854 -0.08179 0.20822 -0.11110 1.17432 0.81372 0.75164 0.48165 0.90969 0.79526 0.91101 -0.13071 0.18083 -0.20098 1.17436 0.81370 0.75298 0.49391 0.90787 0.78341 0.90928 -0.12340 0.17537 -0.18957 1.17445 0.81367 0.76796 0.38906 0.93471 0.78071 0.80608 0.01619 0.15721 0.04217 1.17446 0.81372 0.76914 0.40003 0.92925 0.77200 0.81402 0.05646 0.16990 0.11219 1.17440 0.81391 0.75340 0.58965 0.93703 0.75763 0.90950 0.11582 0.20769 0.12861 1.17438 0.81392 0.75178 0.58404 0.94143 0.77163 0.89889 0.11893 0.21016 0.13601 1.17436 0.81394 0.75185 0.58725 0.92208 0.75683 0.93684 0.12764 0.20542 0.16883 1.17434 0.81396 0.74921 0.58139 0.92432 0.77503 0.92752 0.11381 0.21231 0.17528 1.17455 0.81364 0.78268 0.41786 0.92109 0.71234 0.85647 0.17796 0.17932 0.11961 1.17457 0.81362 0.78428 0.42237 0.92461 0.70746 0.85346 0.16544 0.17858 0.11248 1.17455 0.81370 0.78724 0.35310 0.94411 0.70677 0.84104 -0.00516 0.16463 0.07680 1.17456 0.81374 0.78482 0.37532 0.91947 0.72555 0.84574 0.10046 0.16467 0.08061 1.17452 0.81380 0.76798 0.41825 0.92245 0.71409 0.89981 -0.10034 0.16489 -0.20126 1.17447 0.81383 0.76326 0.40267 0.91357 0.74625 0.89983 -0.10929 0.16766 -0.18411 1.17438 0.81392 0.75374 0.58614 0.90206 0.77521 0.93953 0.20941 0.21960 0.15688 1.17445 0.81384 0.75753 0.59989 0.90907 0.75291 0.92992 0.21537 0.21789 0.14869 1.17416 0.81432 0.72402 0.73369 0.85696 0.93802 0.94992 0.13246 0.22838 0.22431 1.17417 0.81431 0.72396 0.72675 0.85948 0.93576 0.94475 0.14086 0.23080 0.22619 0.51432 0.21740 0.51621 0.22743 0.50878 0.20271 0.50879 0.20215 0.50831 0.21409 0.50963 0.22551 0.50981 0.26387 0.50179 0.24085 0.50176 0.23972 0.50393 0.24640 0.51018 0.26851 0.50389 0.24673 0.41563 0.17748 0.44609 0.13495 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 39 40 41 42 O O O O O O C C 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 H -0.523356 -0.361415 -0.171660 -0.189682 -0.317277 -0.168530 0.261522 0.242983 0.028198 0.125064 0.313559 0.302073 0.117795 -0.011164 -0.387636 -0.401168 -0.445040 -0.447174 -0.155535 -0.136868 0.143225 0.015050 0.425812 0.411859 -0.530863 -0.519565 -0.776230 -0.777054 0.268280 0.256359 0.288509 0.289057 0.277606 0.264853 0.226317 0.257366 0.258517 0.249670 0.221319 0.249375 0.406897 0.418955 0.00000 1.83383221e+00 3.60115632e-01 -6.73280273e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6611 0.9153 -1.7113 5.0490 -133.0112 -163.9276 -176.5304 2.8260 6.4244 3.5823 24.8118 -6.1045 -18.7073 2.8260 6.4244 3.5823 90.2481 1.9969 -60.2550 4.3600 0.5169 136.5140 23.1844 9.8357 -13.1904 -35.0027 -14775.1640 -405.7210 -2307.2431 311.2754 64.3361 -10.9731 24.7544 58.8804 48.3010 -3002.2355 -3704.0129 -454.4673 27.2227 13.5036 -5.3997 0 -1296.4864629 9.267E-9 7.59E-5 18.4470033,-4.5385591,-13.9084442,2.1010973,4.7763597,2.6633647 C01 [X(C22H14O6)] 1.8338322 0.3601156 -0.6732803 @ -0.000089021 0.000081509 -0.000024398 0.000091583 -0.000194973 0.000050546 0.000018408 0.000025495 -0.000014480 -0.000021732 0.000039453 -0.000007965 0.000059230 -0.000105612 -0.000232702 -0.000027078 -0.000045793 -0.000081724 -0.000009095 0.000198996 -0.000145743 -0.000002156 -0.000215193 0.000038220 -0.000019454 -0.000067067 0.000044566 0.000110422 0.000004226 -0.000060799 -0.000040098 0.000030970 0.000071137 0.000038279 0.000002056 -0.000013620 0.000136464 -0.000088468 -0.000049349 -0.000190899 0.000083737 -0.000069251 -0.000038453 -0.000030739 0.000076087 0.000072844 0.000047609 -0.000012433 0.000031197 0.000012795 -0.000010846 -0.000035087 -0.000023164 0.000045135 -0.000046338 -0.000126277 0.000011047 0.000037718 -0.000052883 -0.000000028 -0.000079501 0.000341054 0.000061195 -0.000005361 0.000213373 0.000168486 0.000018102 0.000043490 0.000028512 0.000061442 -0.000018976 0.000054586 -0.000005237 -0.000139926 -0.000011817 -0.000026115 -0.000066646 -0.000052649 0.000003646 0.000013531 -0.000040233 0.000001758 0.000019401 -0.000032141 -0.000027975 0.000014445 -0.000005566 0.000024028 -0.000039117 -0.000002952 -0.000012404 0.000007045 0.000005318 0.000002038 -0.000000808 0.000002684 -0.000010973 -0.000011969 -0.000007817 -0.000011132 0.000000605 -0.000009157 -0.000002555 -0.000004241 -0.000007762 0.000006367 0.000007378 0.000016590 -0.000010639 -0.000002162 0.000020772 -0.000003676 0.000004195 0.000017129 0.000000261 0.000003944 -0.000008656 0.000001258 -0.000004044 0.000019414 0.000096681 -0.000040987 0.000207307 -0.000096745 0.000083736 -0.000036645 360.23179999999974 AuxInfo=1/0/N:27,28,15,16,17,18,25,26,23,24,7,8,11,12,21,22,9,10,19,20,13,14,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1,25.1,26.1/rA:42OOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s9;s10;s1s7s9;s2s8s10;s7;s8;s11s15;s12s16;s3s11;s4s12;s5s9;s6s10;s19;s20;s21s23;s22s24;s23;s24;s15;s16;s17;s18;s25;s26;s27;s27;s27;s28;s28;s28;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000146680 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C22H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 360.23179999999974 0 1 AuxInfo=1/0/N:27,28,15,16,17,18,25,26,23,24,7,8,11,12,21,22,9,10,19,20,13,14,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1,25.1,26.1/rA:42OOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s9;s10;s1s7s9;s2s8s10;s7;s8;s11s15;s12s16;s3s11;s4s12;s5s9;s6s10;s19;s20;s21s23;s22s24;s23;s24;s15;s16;s17;s18;s25;s26;s27;s27;s27;s28;s28;s28;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29941.inp" -scrdir="/scratch/" chk=000146680-Freq.chk nprocshared=4 mem=7GB #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 000146680 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 16 16 16 16 16 16 12 12 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 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 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 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| 0.000338 0.000076 0.021372 0.003983 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.571567e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2368.1752975351 308 728 308 97 97 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 42 42 42 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 0 0 0 0 360.23179999999974 AuxInfo=1/0/N:27,28,15,16,17,18,25,26,23,24,7,8,11,12,21,22,9,10,19,20,13,14,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1,25.1,26.1/rA:42OOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s9;s10;s1s7s9;s2s8s10;s7;s8;s11s15;s12s16;s3s11;s4s12;s5s9;s6s10;s19;s20;s21s23;s22s24;s23;s24;s15;s16;s17;s18;s25;s26;s27;s27;s27;s28;s28;s28;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.537711 0.000000 6.089911 7.788058 0.000000 7.745772 6.088968 11.286972 0.000000 2.451775 4.801445 5.490031 10.166467 0.000000 5.095165 2.684085 10.400609 5.481358 7.250398 0.000000 2.442876 3.040545 5.185261 6.533245 4.267250 5.498888 0.000000 3.002635 2.465250 6.630795 5.106904 5.279481 4.445967 1.492663 0.000000 2.410873 4.443713 3.693857 8.986363 2.407482 7.127732 2.500545 3.901842 0.000000 4.445347 2.400117 9.050089 3.715620 6.886797 2.459745 3.901699 2.503203 6.090048 0.000000 3.719610 5.424712 2.418953 9.314116 3.692667 8.069559 2.904099 4.392642 1.423838 6.774519 0.000000 5.392749 3.701208 9.373891 2.419172 7.831679 3.704852 4.348417 2.865026 6.749585 1.426914 7.229700 0.000000 1.382448 3.122143 4.892993 7.683853 2.832735 5.792680 1.434828 2.604778 1.428733 4.684094 2.476138 5.394447 0.000000 3.086008 1.365521 7.742481 4.891923 5.515012 3.003024 2.611565 1.449881 4.667402 1.439270 5.416719 2.472962 3.263192 0.000000 3.701055 4.335679 4.302915 7.020678 5.048432 6.678388 1.426047 2.511136 2.802557 4.918603 2.445068 5.092451 2.420836 3.793110 0.000000 4.296481 3.728153 7.136227 4.211841 6.488696 5.193373 2.486361 1.423418 4.915612 2.836590 5.129632 2.435487 3.772345 2.459846 2.914063 0.000000 4.205938 5.362684 2.893824 8.411131 4.844237 7.855689 2.497215 3.833945 2.437183 6.261733 1.409691 6.498097 2.824310 5.045165 1.410758 4.282947 0.000000 5.324929 4.213114 8.511474 2.812015 7.651482 4.916786 3.796229 2.472775 6.250287 2.466269 6.519195 1.413470 5.021763 2.848588 4.260913 1.400099 5.644912 0.000000 4.937827 6.806358 1.273539 10.766440 4.216849 9.464006 4.393824 5.881809 2.527376 8.257084 1.489761 8.714007 3.840376 6.887707 3.816484 6.571560 2.524195 7.966017 0.000000 6.814032 4.963194 10.821040 1.274219 9.262010 4.207645 5.845478 4.365287 8.249865 2.563731 8.716324 1.501661 6.888301 3.868793 6.523885 3.785979 7.933828 2.489899 10.196837 0.000000 2.802221 5.134533 4.184121 10.161656 1.306074 7.751485 3.830842 5.104578 1.467369 7.065299 2.504768 7.868107 2.501477 5.637186 4.269828 6.206955 3.784465 7.491969 2.910834 9.351062 0.000000 5.241979 2.874778 10.267964 4.214128 7.587825 1.272502 5.176462 3.892934 7.143177 1.498535 7.956132 2.513289 5.743799 2.573539 6.264531 4.334194 7.557591 3.820516 9.411784 2.939948 7.951582 0.000000 5.118847 7.260366 2.411442 11.768731 3.661924 9.924134 5.270303 6.740914 2.919491 8.993403 2.570583 9.605711 4.347548 7.570728 5.014792 7.593954 3.873833 8.979313 1.508256 11.105728 2.486781 10.026429 0.000000 7.339563 5.199282 11.847042 2.403423 9.772092 3.644343 6.753624 5.279780 9.039123 2.973367 9.650577 2.571286 7.633229 4.412060 7.584457 5.005814 8.983829 3.843060 11.138706 1.491169 10.017726 2.538516 11.940258 0.000000 4.264338 6.551926 3.645375 11.480636 2.402119 9.168935 5.029418 6.404833 2.529185 8.470510 2.898273 9.223662 3.831412 7.035929 5.156836 7.417412 4.307884 8.753724 2.498378 10.717387 1.462391 9.381524 1.376739 11.431105 0.000000 6.664813 4.358300 11.571083 3.618484 9.031690 2.367331 6.445712 5.053816 8.542814 2.553048 9.293834 2.863137 7.131067 3.894222 7.435283 5.159494 8.785740 4.274579 10.767073 2.460011 9.393392 1.490470 11.442390 1.369858 10.826362 0.000000 6.599320 8.743251 2.834256 13.204539 4.936669 11.396041 6.730707 8.211519 4.421848 10.486091 3.924388 11.075467 5.850392 9.065737 6.347819 9.009574 5.090214 10.403749 2.566685 12.573256 3.887233 11.518899 1.503877 13.429038 2.534555 12.937241 0.000000 8.829067 6.688207 13.274055 2.844217 11.256842 4.905935 8.217358 6.735535 10.531117 4.479466 11.112842 3.935268 9.127377 5.917606 8.987067 6.327483 10.394519 5.053231 12.600384 2.563559 11.516393 3.938997 13.429015 1.507412 12.930390 2.540869 14.915139 0.000000 4.596031 4.767994 4.953482 6.447147 6.121448 6.819983 2.167614 2.681819 3.895942 4.853722 3.425387 4.767658 3.414230 3.982258 1.094061 2.608161 2.159403 3.803428 4.681936 6.092151 5.363245 6.247581 5.983338 7.251183 6.219676 7.267381 7.245932 8.576071 0.000000 4.719414 4.624912 6.593982 4.846073 6.661998 6.274673 2.657265 2.172949 4.854400 3.931263 4.815781 3.422413 3.951341 3.451728 2.616861 1.095013 3.839204 2.155603 6.165116 4.645197 6.205300 5.428693 7.291291 5.963517 7.278047 6.216900 8.634303 7.208438 2.182709 0.000000 5.299612 6.351725 2.576460 8.921407 5.808578 8.763530 3.483998 4.695695 3.426205 7.081478 2.161452 7.182650 3.918155 5.953224 2.185163 4.924791 1.094013 6.225377 2.723975 8.557430 4.662388 8.406898 4.218301 9.677255 4.935110 9.571158 5.195036 11.039733 2.496784 4.329571 0.000000 6.317486 5.305335 9.057922 2.438149 8.586119 5.844955 4.667178 3.468519 7.085975 3.444883 7.223016 2.159977 5.936538 3.941450 4.916393 2.182567 6.243039 1.093558 8.620296 2.649103 8.363993 4.672666 9.707957 4.132808 9.570797 4.855615 11.090123 5.093588 4.304283 2.505461 6.690470 0.000000 4.860196 7.181905 4.564381 12.332663 2.607238 9.716411 5.968743 7.279748 3.495193 9.215423 3.991509 10.044571 4.677889 7.790827 6.207765 8.344611 5.400718 9.650089 3.510527 11.524098 2.179235 10.028005 2.162152 12.161721 1.095246 11.484890 2.792868 13.659776 7.281452 8.253954 6.023861 10.493043 0.000000 7.324784 4.966002 12.432284 4.543360 9.604941 2.528333 7.338696 6.003572 9.310400 3.510369 10.132674 3.957116 7.910956 4.742214 8.377575 6.216632 9.697621 5.369569 11.587615 3.474905 10.063920 2.178401 12.186754 2.152174 11.501155 1.096883 13.677366 2.795896 8.256576 7.285370 10.508100 5.943898 12.098141 0.000000 6.929012 9.158737 3.923782 13.902626 4.958687 11.775414 7.403065 8.855193 4.971122 11.037428 4.736553 11.713947 6.372384 9.602668 7.181607 9.738117 6.001545 11.119466 3.512940 13.214504 4.130322 11.989052 2.169188 13.999407 2.669908 13.432618 1.101390 15.495975 8.134889 9.428008 6.208225 11.850223 2.469089 14.120690 0.000000 7.136768 9.327603 2.796778 13.408687 5.602014 12.006433 7.072638 8.542846 4.900253 10.911878 4.239803 11.382647 6.305829 9.518356 6.570728 9.197663 5.266175 10.596813 2.837616 12.865842 4.517918 12.032001 2.155052 13.810673 3.259534 13.411360 1.105726 15.275704 7.403868 8.703662 5.235699 11.197491 3.564001 14.204525 1.799636 0.000000 7.134825 9.086698 2.775442 13.529699 5.612815 11.703564 7.075348 8.564844 4.898896 10.820503 4.233778 11.409985 6.304315 9.413012 6.563148 9.358402 5.252751 10.744608 2.827114 12.901069 4.523690 11.840080 2.154801 13.752209 3.267090 13.257474 1.105510 15.234597 7.385034 8.986181 5.210051 11.427871 3.577683 13.990813 1.800430 1.759229 0.000000 9.160984 7.207789 13.610208 2.800655 11.577510 5.597160 8.559431 7.067008 10.869244 4.957866 11.452262 4.252022 9.467318 6.360577 9.328549 6.530888 10.734592 5.210759 12.937993 2.835562 11.847126 4.580904 13.764019 2.159522 13.261362 3.270601 15.249131 1.105299 8.917283 7.333400 11.377297 5.101828 13.985396 3.578173 15.827988 15.549095 15.628178 0.000000 9.271802 7.029351 13.982371 3.932008 11.656091 4.905022 8.880037 7.419207 11.104255 5.020452 11.770004 4.737923 9.688833 6.442958 9.732755 7.169893 11.127682 5.966476 13.255607 3.503036 12.007545 4.168713 14.011883 2.168714 13.439806 2.678536 15.505592 1.102035 9.386369 8.107823 11.817295 6.109789 14.116664 2.474382 16.037810 15.923232 15.822035 1.799155 0.000000 9.394938 7.226800 13.449333 2.815220 11.839599 5.564741 8.533920 7.074896 10.926680 4.961098 11.388433 4.260518 9.557076 6.376604 9.156045 6.548867 10.560376 5.234979 12.862920 2.843496 11.998890 4.566903 13.783624 2.159659 13.379237 3.263552 15.249219 1.105436 8.628703 7.362004 11.116177 5.141262 14.162391 3.564583 15.887614 15.591471 15.507220 1.763079 1.798430 0.000000 1.078278 3.433483 6.009757 8.800260 1.449536 5.881300 3.320417 4.059525 2.385805 5.475149 3.808258 6.455628 1.989093 4.138379 4.407899 5.324377 4.616207 6.383725 4.773414 7.860287 2.163099 6.164922 4.635979 8.334051 3.577508 7.596319 6.050013 9.814471 5.397204 5.659815 5.684943 7.358386 3.999403 8.186247 6.233724 6.648819 6.655545 10.136643 10.211340 10.415002 0.000000 1.546411 1.023096 7.125792 6.823977 3.787595 3.595084 2.693332 2.580724 3.612443 3.238337 4.737621 4.418191 2.349485 1.980320 4.054518 3.957749 4.897407 4.697244 6.063788 5.760909 4.172925 3.829283 6.394447 6.097971 5.608404 5.297588 7.876791 7.590497 4.698687 4.690474 5.948003 5.773648 6.204559 5.902270 8.243473 8.467788 8.284347 8.036911 7.955495 8.153637 2.410464 0.000000 C22H14O6 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 0 0 0 0 360.23179999999974 AuxInfo=1/0/N:27,28,15,16,17,18,25,26,23,24,7,8,11,12,21,22,9,10,19,20,13,14,5,6,3,4,1,2/E:(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)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,24.1,25.1,26.1/rA:42OOO1O1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s7;;;s9;s10;s1s7s9;s2s8s10;s7;s8;s11s15;s12s16;s3s11;s4s12;s5s9;s6s10;s19;s20;s21s23;s22s24;s23;s24;s15;s16;s17;s18;s25;s26;s27;s27;s27;s28;s28;s28;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5368198 0.0751807 0.0676713 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= 19306 NPrTT= 101206 LenC2= 14910 LenP2D= 46633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 2.33D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 284 285 285 285 285 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1296.01609803254 -1296.06185283142 -0.045754798874 -1293.91391441233 2.147938419084 -1296.15509586779 -2.241181455458 -1293.70991571680 2.445180150991 -1296.26256111230 -2.552645395500 -1294.84176368014 1.420797432164 -1296.35218602261 -1.510422342477 -1295.95011673135 0.402069291261 -1296.43421111840 -0.484094387051 -1296.47925441900 -0.045043300592 -1296.48245668449 -0.003202265497 -1296.48520814261 -0.002751458122 -1296.48573204137 -0.000523898752 -1296.48599919850 -0.000267157137 -1296.48624344530 -0.000244246795 -1296.48628627630 -0.000042831001 -1296.48630465635 -0.000018380047 -1296.48641287887 -0.000108222521 -1296.48645906837 -0.000046189505 -1296.48641157123 0.000047497144 -1296.48645983276 -0.000048261531 -1296.48646341379 -0.000003581034 -1296.48646343935 -0.000000025556 -1296.48646344043 -0.000000001084 -1296.48646344058 -0.000000000149 -1296.48646344074 -0.000000000155 -1296.48646344073 0.000000000009 -1296.48646344 28 1.290436429612e+03 -7.762374696936e+03 2.807276506348e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307426 IEndB= 307426 NGot= 939524096 MDV= 939328483 LenX= 939328483 LenY= 939233178 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 8.01D+03 6.25D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 1.32D+03 4.99D+00. 126 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 4.51D+00 1.33D-01. 126 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 3.06D-03 3.67D-03. 110 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 1.05D-06 7.28D-05. 29 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 1.84D-10 1.07D-06. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 2.01D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 646 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 358.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 673.092 -12.778 277.675 9.209 1.769 126.115 1508.276 -111.162 877.179 62.136 14.295 248.979 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6929.400S 2017-07-20T18:36:11.000+02:00 -18.82663 -18.81062 -18.78951 -18.78175 -18.76745 -18.75447 -10.03609 -10.02357 -10.02309 -10.00031 -9.99936 -9.99373 -9.97641 -9.97056 -9.96475 -9.96208 -9.95761 -9.95355 -9.95348 -9.94823 -9.94321 -9.94201 -9.93887 -9.93636 -9.92774 -9.92376 -9.92298 -9.90111 -1.02393 -0.98780 -0.98064 -0.97309 -0.95914 -0.94466 -0.83640 -0.81041 -0.79426 -0.76992 -0.75021 -0.72837 -0.71065 -0.69630 -0.68628 -0.65796 -0.65074 -0.62282 -0.61826 -0.59477 -0.58276 -0.57013 -0.56204 -0.53870 -0.51710 -0.50816 -0.49868 -0.49249 -0.47326 -0.46424 -0.45788 -0.44623 -0.44040 -0.43767 -0.43025 -0.41846 -0.41193 -0.40616 -0.40533 -0.40017 -0.39593 -0.38877 -0.38507 -0.38224 -0.37787 -0.37658 -0.37260 -0.36850 -0.36433 -0.35780 -0.35661 -0.35078 -0.34943 -0.34475 -0.33653 -0.33206 -0.32913 -0.31066 -0.28871 -0.28661 -0.28025 -0.26360 -0.25673 -0.25099 -0.23968 -0.23922 -0.21898 -0.21493 -0.19591 -0.17818 -0.14484 -0.10199 -0.09044 -0.07179 -0.05421 -0.03272 -0.00610 0.00228 0.03269 0.05229 0.07250 0.07975 0.08227 0.09019 0.09597 0.09912 0.11035 0.11643 0.11921 0.12216 0.12645 0.13419 0.14351 0.14617 0.14777 0.15508 0.15741 0.15941 0.16305 0.16970 0.17319 0.17609 0.18134 0.18391 0.19016 0.19762 0.20262 0.20930 0.21048 0.21703 0.22046 0.22685 0.23257 0.23394 0.23708 0.24380 0.25010 0.25082 0.25671 0.26242 0.26726 0.27135 0.27362 0.27870 0.28184 0.29140 0.29497 0.30079 0.30326 0.30928 0.31299 0.32014 0.32046 0.32645 0.32943 0.33304 0.34111 0.34381 0.34763 0.35097 0.35287 0.36095 0.36538 0.36586 0.37075 0.37604 0.38183 0.38647 0.39250 0.39693 0.40009 0.40724 0.41192 0.41752 0.42532 0.43222 0.44029 0.44548 0.45404 0.46056 0.46669 0.47480 0.47975 0.48673 0.49162 0.49399 0.49830 0.50967 0.51436 0.52005 0.52784 0.53124 0.53786 0.54644 0.55419 0.56236 0.57877 0.58645 0.59354 0.59542 0.60915 0.62457 0.63663 0.65443 0.66543 0.69208 0.69994 0.70909 0.71033 0.72952 0.74632 0.75033 0.75652 0.76350 0.76961 0.77442 0.78819 0.79311 0.80153 0.80880 0.81532 0.84218 0.85248 0.86363 0.86828 0.88727 0.89414 0.89478 0.91121 0.92094 0.93497 0.94381 0.96687 0.97322 0.97903 0.98858 1.00116 1.01782 1.02619 1.03012 1.04012 1.04070 1.06040 1.06076 1.07045 1.08401 1.10716 1.10935 1.11533 1.12536 1.14100 1.14324 1.17087 1.17844 1.19129 1.19686 1.21871 1.22652 1.23665 1.27047 1.27735 1.29705 1.32095 1.33828 1.42585 1.45089 1.61710 1.65676 1.68837 1.73518 1.73535 1.77859 22.21073 22.36407 22.44889 22.47961 22.51147 22.54336 22.54736 22.55631 22.57948 22.58651 22.60266 22.61657 22.62470 22.65654 22.66840 22.68274 22.69339 22.70956 22.71731 22.73817 22.76196 22.78033 41.49416 41.50882 41.52779 41.53189 41.55283 41.56610 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 39 40 41 42 O O O O O O C C 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 H -0.523350 -0.361410 -0.171653 -0.189682 -0.317282 -0.168529 0.261496 0.242973 0.028212 0.125035 0.313553 0.302075 0.117827 -0.011180 -0.387638 -0.401158 -0.445032 -0.447167 -0.155569 -0.136863 0.143238 0.015064 0.425829 0.411857 -0.530864 -0.519570 -0.776231 -0.777050 0.268279 0.256358 0.288506 0.289057 0.277604 0.264857 0.226317 0.257366 0.258517 0.249668 0.221317 0.249374 0.406897 0.418951 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 26 27 28 O O O O O O C C C C C C C C C C C C C C C C C C C C C C -0.116454 0.057540 -0.171653 -0.189682 -0.317282 -0.168529 0.261496 0.242973 0.028212 0.125035 0.313553 0.302075 0.117827 -0.011180 -0.119358 -0.144800 -0.156526 -0.158110 -0.155569 -0.136863 0.143238 0.015064 0.425829 0.411857 -0.253259 -0.254713 -0.034031 -0.056691 0.00000 1.83467699e+00 -6.77267792e-01 -3.47979738e-01 6.73091665e+02 -1.27777318e+01 2.77674542e+02 9.20910750e+00 1.76890613e+00 1.26115444e+02 -2.1689 0.0002 0.0006 0.0010 3.8763 7.7497 23.3031 29.8509 43.8481 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2962 29.8498 43.8465 52.0424 75.7155 87.7140 105.7251 107.0662 113.1049 137.0396 161.4484 169.9676 179.4803 190.5615 232.9876 246.6706 254.4007 278.4798 289.1171 315.1104 329.6894 339.6472 359.4090 372.0907 381.6448 400.6865 412.2209 427.9090 441.1935 459.4035 471.4284 486.6325 498.1747 522.6249 530.0149 565.1161 568.8086 586.9017 596.1752 602.4177 640.9524 645.1145 670.4243 690.3624 705.7637 716.3336 730.8359 753.8787 778.9958 800.5230 820.5003 854.9689 863.2257 869.7758 880.4972 891.9243 899.5247 913.8970 916.3523 982.9604 985.4950 986.0474 993.1074 1023.7372 1044.4536 1046.5320 1050.3484 1070.0057 1081.2195 1133.9262 1153.0656 1180.6566 1190.2792 1214.9977 1227.4083 1237.9519 1254.1872 1262.4363 1283.3226 1293.4034 1336.6286 1345.4386 1356.2147 1364.0278 1366.6860 1391.9368 1398.2276 1398.8294 1434.1386 1440.0035 1441.5584 1445.9165 1451.5639 1457.4893 1460.2602 1482.9089 1519.7193 1521.6936 1538.2652 1561.5973 1565.8823 1569.3984 1595.0737 1600.9112 1644.8500 1647.1101 2210.5865 2942.2550 2989.7264 2990.6112 3065.7689 3067.7002 3106.4004 3112.2430 3138.5438 3139.8130 3153.8935 3154.2434 3170.2877 3173.0925 5.0908 9.5474 5.2086 8.7188 6.8739 4.7295 1.2503 1.1917 3.8823 5.3357 3.7638 6.1434 7.6631 5.9007 5.0951 4.9196 4.7112 3.3517 3.8731 6.6744 6.1699 6.0234 7.1686 5.3139 7.0936 4.3537 8.3823 9.5602 10.4849 7.4546 4.4921 7.0524 6.6321 5.5816 5.7677 5.4739 6.4691 5.4599 6.9454 6.6642 4.4238 4.5676 4.2461 4.1485 5.1277 5.8512 5.5318 4.9053 4.9470 3.8027 3.2106 5.7280 1.7750 1.4091 1.6272 3.7275 1.5081 3.7836 1.6403 1.6642 1.7324 2.0315 1.4189 3.0824 1.6218 2.5162 1.5881 3.2863 1.0762 2.5475 1.6196 2.5284 2.4829 1.8692 2.0964 3.0943 2.7440 2.7333 2.2220 3.2127 2.4867 2.5782 5.2365 3.9628 4.9483 4.5872 1.3062 1.2947 4.1845 1.0475 4.1377 1.0455 1.1138 1.0981 2.8150 2.2807 9.1419 6.9375 8.4123 3.7463 7.5864 7.7192 4.4808 5.6140 4.6378 7.1365 1.0862 1.0713 1.0368 1.0374 1.0948 1.0958 1.1009 1.1009 1.0925 1.0889 1.0928 1.0882 1.0954 1.0960 0.0016 0.0050 0.0059 0.0139 0.0232 0.0214 0.0082 0.0080 0.0293 0.0590 0.0578 0.1046 0.1454 0.1262 0.1630 0.1764 0.1796 0.1531 0.1907 0.3905 0.3951 0.4094 0.5456 0.4335 0.6087 0.4118 0.8392 1.0314 1.2025 0.9270 0.5882 0.9840 0.9698 0.8982 0.9546 1.0300 1.2332 1.1081 1.4544 1.4249 1.0708 1.1200 1.1245 1.1649 1.5048 1.7690 1.7408 1.6425 1.7687 1.4358 1.2735 2.4669 0.7793 0.6280 0.7433 1.7471 0.7189 1.8619 0.8115 0.9474 0.9913 1.1638 0.8245 1.9033 1.0424 1.6237 1.0323 2.2168 0.7413 1.9299 1.2687 2.0765 2.0725 1.6258 1.8608 2.7939 2.5430 2.5666 2.1561 3.1666 2.6175 2.7498 5.6748 4.3441 5.4456 5.2364 1.5046 1.4926 5.0708 1.2798 5.0661 1.2878 1.3826 1.3743 3.5366 2.9549 12.4398 9.4647 11.7281 5.3825 10.9599 11.2019 6.7169 8.4773 7.3929 11.4073 3.1273 5.4640 5.4604 5.4668 6.0629 6.0756 6.2591 6.2829 6.3404 6.3248 6.4045 6.3790 6.4865 6.5020 0.7885 1.1135 0.7558 1.9354 11.2410 0.3659 0.3741 0.3955 0.6549 1.4049 0.9569 0.6283 0.0526 0.0651 0.0945 0.7096 0.5066 2.4669 0.8693 4.0791 3.2212 5.1483 1.9146 4.0797 13.4916 0.9774 34.6553 52.2135 0.3613 2.7575 2.1740 0.6692 1.9672 0.3007 24.0923 0.7114 10.1170 0.5534 4.4385 1.0833 2.0248 2.2081 3.0138 6.8554 5.6266 9.5927 3.9860 13.8808 2.1554 20.3524 9.1104 4.9379 24.7818 152.7579 23.8014 13.6895 12.7104 15.1738 8.4139 30.6788 64.3303 26.2053 0.5181 25.2384 10.4538 31.8011 10.5054 4.5515 121.4180 21.5600 27.5110 51.4518 5.7633 50.0697 4.2962 10.2574 405.6140 26.6281 128.6358 47.6929 14.3649 83.8517 52.8821 92.9302 21.9976 58.1311 88.9627 15.6669 18.7672 16.3512 106.6230 14.3687 8.0721 5.0299 188.4633 54.5502 358.5493 425.2113 195.7212 59.7664 7.4555 114.6453 4.5910 73.6606 6.9548 38.5448 345.2280 576.9365 13.7218 3.7268 4.8428 9.2340 18.1574 24.1395 22.0677 4.1879 9.4730 1.9046 3.6859 1.7661 8 8 8 8 8 8 6 6 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 1 -0.02 0.00 0.11 -0.02 -0.01 0.12 0.03 0.00 -0.07 0.02 0.00 -0.06 -0.03 0.00 0.00 -0.03 -0.02 0.05 0.00 0.00 0.13 0.00 -0.01 0.13 0.00 0.00 0.04 -0.01 -0.01 0.05 0.01 0.01 0.02 0.01 -0.01 0.03 -0.01 0.00 0.10 -0.01 -0.01 0.11 0.02 0.01 0.12 0.02 -0.02 0.13 0.03 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