Gaussian 09 GINC-KIMIK2033 CBGUSER 000026816 EM64L-G09RevD.01 30-Apr-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 228.1586999999999 0 1 AuxInfo=1/0/N:11,18,8,17,6,4,5,7,16,13,14,15,10,9,12,1,3,2/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:40O1OOCCCCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s9;s8;s3s10;s10;s12;s2s14;s13s15;s2;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s13;s14;s16;s17;s17;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11419.inp" -scrdir="/scratch/" chk=000026816.chk nprocshared=4 mem=7GB #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 000026816 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 16 16 16 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 1 1 1 1 1 1 1 1 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 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 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 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 13 13 14 14 15 16 17 17 17 18 18 18 9 15 17 12 37 5 6 19 20 7 21 22 8 23 24 9 25 26 11 27 28 10 12 13 29 30 31 14 16 32 15 33 16 34 18 35 36 38 39 40 1.229 1.3609 1.4269 1.3628 0.9726 1.5311 1.5302 1.0973 1.0961 1.5304 1.0968 1.097 1.5293 1.0966 1.0967 1.522 1.0955 1.0955 1.5204 1.0963 1.0962 1.4927 1.3766 1.3776 1.0947 1.0947 1.0945 1.395 1.3949 1.0852 1.3948 1.0873 1.395 1.086 1.5139 1.0972 1.0956 1.0936 1.0951 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 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 15 12 5 5 5 6 6 19 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 11 11 27 1 1 7 9 9 12 8 8 8 29 29 30 3 3 10 10 10 16 12 12 15 2 2 14 13 13 15 2 2 2 18 18 35 17 17 17 38 38 39 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 37 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 11 27 28 27 28 28 7 10 10 12 13 13 29 30 31 30 31 31 10 14 14 16 32 32 15 33 33 14 16 16 15 34 34 18 35 36 35 36 36 38 39 40 39 40 40 117.0743 109.089 113.3969 108.9136 110.0315 109.2012 108.4993 106.5712 113.419 109.0666 109.2514 108.5892 109.6236 106.6665 111.2294 109.5695 109.4066 109.6353 109.7347 107.1762 112.1289 108.4118 109.4958 110.0281 107.9921 108.7309 111.4873 109.8716 109.8822 109.2083 109.0658 107.2235 122.092 119.2096 118.6977 119.5635 117.8248 122.6117 110.9957 111.0036 110.2648 108.3102 108.0874 108.0729 122.1579 119.1427 118.6994 118.692 122.8488 118.4412 120.0079 120.4663 119.5258 120.0 120.0045 119.9955 119.9935 117.6767 122.3007 109.0066 111.8434 109.1787 107.4291 109.7725 109.5807 110.9872 110.6114 110.6286 108.793 108.831 106.873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 15 15 15 37 37 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 25 25 26 26 6 6 6 27 27 27 28 28 28 1 1 7 7 9 9 13 13 9 9 12 12 3 3 10 10 10 10 32 32 12 12 33 33 2 2 14 14 2 2 2 35 35 35 36 36 36 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 15 15 17 17 17 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 14 16 18 35 36 10 14 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 11 27 28 11 27 28 11 27 28 1 10 1 10 1 10 29 30 31 29 30 31 29 30 31 12 13 12 13 3 14 3 14 16 32 16 32 15 33 15 33 15 34 15 34 2 16 2 16 13 34 13 34 38 39 40 38 39 40 38 39 40 150.0211 -29.9962 -150.6019 -31.9572 89.4889 179.9654 -0.0142 178.9336 -59.9173 56.3225 -59.2597 61.8894 178.1292 57.2162 178.3653 -65.3949 -179.4743 -58.0958 59.1317 58.8797 -179.7418 -62.5143 -56.9046 64.4739 -178.2986 -63.0716 58.5984 177.0807 175.5115 -62.8185 55.6638 59.3334 -178.9966 -60.5142 -178.4651 60.3204 -57.4231 60.1949 -61.0196 -178.7631 -57.263 -178.4775 63.779 -28.8561 150.8613 -149.5959 30.1216 91.8654 -88.4172 -60.186 60.3313 -179.9339 61.414 -178.0687 -58.3338 178.2968 -61.1859 58.5489 29.8027 -150.2675 -149.9231 30.0068 -0.0565 179.9232 -179.9829 -0.0032 -179.938 1.6294 -0.0104 -178.443 179.9965 -0.005 0.0162 -179.9853 0.011 -178.0745 178.5135 0.428 179.9672 -0.0155 -0.0313 179.986 -179.981 -1.9868 0.0017 177.9959 -179.4003 -58.5423 59.6821 59.227 -179.9149 -61.6905 -59.859 60.999 179.2235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 240 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 9676 LenP2D= 30369. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.64D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00302 0.00352 0.00374 0.00381 0.00423 0.00503 0.00560 0.00635 0.01340 0.01720 0.01880 0.02022 0.02138 0.02161 0.02170 0.02209 0.02275 0.02284 0.02437 0.03170 0.03466 0.03525 0.03545 0.03595 0.04212 0.04793 0.04835 0.04845 0.04872 0.05361 0.05529 0.05548 0.05593 0.05619 0.05730 0.05791 0.08328 0.08419 0.08457 0.08491 0.09554 0.11122 0.12217 0.12260 0.12292 0.12361 0.13046 0.13590 0.15567 0.15850 0.15956 0.15994 0.16000 0.16005 0.16016 0.16103 0.16141 0.16220 0.20282 0.21468 0.21895 0.21943 0.21999 0.22248 0.22746 0.23007 0.23749 0.24638 0.25135 0.25933 0.25972 0.28749 0.29326 0.29372 0.29440 0.29591 0.30070 0.30594 0.31030 0.31834 0.33877 0.34007 0.34022 0.34042 0.34057 0.34063 0.34090 0.34104 0.34135 0.34160 0.34198 0.34233 0.34245 0.34269 0.34278 0.34297 0.34456 0.34580 0.35071 0.35192 0.35562 0.36868 0.38712 0.42779 0.43410 0.45740 0.46471 0.50897 0.51705 0.52301 0.52975 0.54166 0.89260 RFO step: Lambda=-7.86718173D-10. 1 2 0.00064488 0.00000021 0.00000015 0.00000002 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 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 2.39132 2.63778 2.79810 2.63523 1.87521 2.92146 2.91891 2.10006 2.09143 2.91451 2.09580 2.09104 2.92149 2.09731 2.09967 2.92327 2.09549 2.09857 2.91803 2.09566 2.09682 2.83018 2.71715 2.68955 2.09083 2.09151 2.08976 2.66765 2.65650 2.06625 2.66881 2.07252 2.68292 2.06483 2.88287 2.09528 2.09537 2.08833 2.08470 2.08469 2.06068 1.92091 1.96710 1.90970 1.90249 1.90605 1.90824 1.86760 1.98173 1.90507 1.89974 1.90074 1.89938 1.87425 1.97767 1.90406 1.91154 1.90610 1.90490 1.85560 1.97543 1.91992 1.91704 1.91240 1.88167 1.85303 1.97229 1.90334 1.90512 1.91295 1.91180 1.85460 2.08933 2.13955 2.05409 2.15164 2.10177 2.02967 1.93601 1.93667 1.94764 1.87758 1.88149 1.88167 2.08117 2.09165 2.11030 2.15774 2.07025 2.05515 2.10802 2.11152 2.06364 2.01233 2.17927 2.09158 2.06902 2.09182 2.12234 1.86290 1.90575 1.90597 1.94485 1.94452 1.89907 1.91982 1.93228 1.93254 1.89319 1.89344 1.89155 -3.14088 0.00196 3.13598 -1.04277 1.03180 3.12121 -0.00858 -3.13726 -1.01322 1.02748 -1.01296 1.11109 -3.13140 1.02393 -3.13521 -1.09452 3.11861 -1.03713 0.98728 0.99224 3.11969 -1.13909 -1.04584 1.08160 3.10601 -1.29642 0.84925 2.88281 2.86031 -1.27721 0.75635 0.82223 2.96790 -1.28173 3.13445 1.00239 -1.01687 1.00814 -1.12392 3.14001 -1.01371 3.13742 1.11816 -0.14402 3.01904 -2.29384 0.86921 1.97992 -1.14021 -1.04774 1.03828 3.13720 1.07893 -3.11824 -1.01931 3.10732 -1.08985 1.00907 0.13538 -2.98954 -3.02834 0.12993 0.03418 -3.11935 -3.12346 0.00621 3.11620 -0.01623 -0.00985 3.14092 3.13076 -0.01064 0.00116 -3.14024 0.00581 -3.13427 3.13830 -0.00177 3.13726 -0.00552 -0.00452 3.13589 -3.14075 -0.00070 0.00215 -3.14099 3.14140 -1.04964 1.04876 1.06218 -3.12886 -1.03046 -1.06248 1.02967 3.12807 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00009 0.00007 0.00008 0.00008 0.00009 0.00011 0.00005 0.00005 0.00004 0.00005 0.00006 0.00005 0.00005 0.00006 0.00005 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00003 0.00003 0.00004 0.00004 0.00004 0.00004 0.00003 0.00004 0.00004 0.00006 0.00006 0.00006 0.00006 0.00006 0.00005 0.00006 0.00006 0.00006 0.00008 0.00007 0.00008 0.00007 0.00007 0.00007 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00003 0.00003 0.00003 -0.00011 -0.00013 -0.00011 -0.00012 -0.00002 -0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00004 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00004 -0.00002 -0.00003 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 0.00004 0.00004 0.00003 0.00000 0.00002 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 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0.00013 0.00014 0.00014 0.00013 0.00014 0.00014 0.00013 0.00014 -0.00042 -0.00041 -0.00047 -0.00046 -0.00048 -0.00047 0.00008 0.00006 0.00007 0.00008 0.00006 0.00007 0.00009 0.00007 0.00008 0.00062 0.00063 0.00061 0.00063 0.00008 -0.00002 0.00006 -0.00003 -0.00004 0.00000 -0.00003 0.00001 -0.00003 -0.00001 0.00007 0.00008 0.00005 0.00007 0.00001 0.00003 -0.00003 -0.00004 -0.00004 -0.00006 -0.00003 -0.00005 -0.00002 -0.00003 0.00006 0.00005 0.00006 0.00004 0.00003 0.00003 0.00009 0.00008 0.00008 2.39133 2.63780 2.79806 2.63523 1.87521 2.92146 2.91892 2.10006 2.09142 2.91452 2.09580 2.09104 2.92149 2.09732 2.09967 2.92327 2.09548 2.09858 2.91803 2.09566 2.09682 2.83017 2.71716 2.68955 2.09083 2.09151 2.08976 2.66764 2.65650 2.06626 2.66880 2.07252 2.68292 2.06483 2.88288 2.09528 2.09537 2.08833 2.08470 2.08469 2.06069 1.92091 1.96710 1.90972 1.90248 1.90605 1.90825 1.86760 1.98172 1.90508 1.89974 1.90074 1.89937 1.87425 1.97766 1.90407 1.91154 1.90609 1.90490 1.85560 1.97543 1.91994 1.91700 1.91243 1.88165 1.85304 1.97228 1.90334 1.90512 1.91296 1.91180 1.85460 2.08932 2.13955 2.05410 2.15164 2.10177 2.02966 1.93601 1.93666 1.94765 1.87757 1.88149 1.88168 2.08115 2.09166 2.11031 2.15774 2.07024 2.05517 2.10801 2.11153 2.06365 2.01233 2.17926 2.09159 2.06901 2.09184 2.12233 1.86292 1.90577 1.90600 1.94484 1.94450 1.89905 1.91982 1.93227 1.93255 1.89318 1.89344 1.89156 -3.14086 0.00200 3.13599 -1.04275 1.03182 3.12128 -0.00842 -3.13705 -1.01301 1.02769 -1.01274 1.11130 -3.13118 1.02414 -3.13500 -1.09430 3.11889 -1.03686 0.98756 0.99251 3.11995 -1.13883 -1.04558 1.08186 3.10627 -1.29618 0.84954 2.88309 2.86054 -1.27693 0.75663 0.82246 2.96818 -1.28144 3.13459 1.00252 -1.01673 1.00828 -1.12379 3.14015 -1.01357 3.13755 1.11830 -0.14443 3.01863 -2.29431 0.86875 1.97944 -1.14068 -1.04766 1.03834 3.13727 1.07901 -3.11818 -1.01925 3.10741 -1.08978 1.00915 0.13600 -2.98890 -3.02773 0.13056 0.03425 -3.11937 -3.12339 0.00617 3.11615 -0.01622 -0.00988 3.14093 3.13073 -0.01066 0.00123 -3.14015 0.00586 -3.13420 3.13831 -0.00175 3.13723 -0.00556 -0.00456 3.13583 -3.14078 -0.00075 0.00213 -3.14102 3.14146 -1.04959 1.04882 1.06221 -3.12883 -1.03043 -1.06239 1.02975 3.12815 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.002335 0.000645 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.483528e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 13 13 14 14 15 16 17 17 17 18 18 18 9 15 17 12 37 5 6 19 20 7 21 22 8 23 24 9 25 26 11 27 28 10 12 13 29 30 31 14 16 32 15 33 16 34 18 35 36 38 39 40 1.2654 1.3959 1.4807 1.3945 0.9923 1.546 1.5446 1.1113 1.1067 1.5423 1.109 1.1065 1.546 1.1099 1.1111 1.5469 1.1089 1.1105 1.5442 1.109 1.1096 1.4977 1.4379 1.4232 1.1064 1.1068 1.1059 1.4117 1.4058 1.0934 1.4123 1.0967 1.4197 1.0927 1.5256 1.1088 1.1088 1.1051 1.1032 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 12 5 5 5 6 6 19 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 11 11 27 1 1 7 9 9 12 8 8 8 29 29 30 3 3 10 10 10 16 12 12 15 2 2 14 13 13 15 2 2 2 18 18 35 17 17 17 38 38 39 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 37 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 11 27 28 27 28 28 7 10 10 12 13 13 29 30 31 30 31 31 10 14 14 16 32 32 15 33 33 14 16 16 15 34 34 18 35 36 35 36 36 38 39 40 39 40 40 118.0682 110.0602 112.7068 109.4179 109.0049 109.2089 109.3342 107.0058 113.5445 109.1525 108.8471 108.9044 108.8262 107.3864 113.312 109.0948 109.5231 109.2115 109.1425 106.3182 113.1836 110.0035 109.8382 109.5724 107.8118 106.171 113.0039 109.0536 109.1556 109.6038 109.5379 106.2608 119.7099 122.5872 117.6909 123.2797 120.4226 116.2913 110.9252 110.9631 111.5913 107.5774 107.8015 107.8119 119.2424 119.8427 120.9114 123.6296 118.6167 117.7517 120.7806 120.9814 118.238 115.2981 124.8632 119.8387 118.546 119.8526 121.6014 106.7363 109.1916 109.2043 111.4315 111.413 108.8087 109.9974 110.7113 110.7266 108.4716 108.4862 108.3781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 15 15 15 37 37 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 25 25 26 26 6 6 6 27 27 27 28 28 28 1 1 7 7 9 9 13 13 9 9 12 12 3 3 10 10 10 10 32 32 12 12 33 33 2 2 14 14 2 2 2 35 35 35 36 36 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 15 15 17 17 17 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 14 16 18 35 36 10 14 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 11 27 28 11 27 28 11 27 28 1 10 1 10 1 10 29 30 31 29 30 31 29 30 31 12 13 12 13 3 14 3 14 16 32 16 32 15 33 15 33 15 34 15 34 2 16 2 16 13 34 13 34 38 39 40 38 39 40 38 39 -179.9591 0.1125 179.6783 -59.7464 59.118 178.8321 -0.4917 -179.7519 -58.0531 58.8702 -58.0382 63.6605 -179.4162 58.6667 -179.6345 -62.7112 178.6833 -59.4231 56.5668 56.8514 178.745 -65.265 -59.9223 61.9713 177.9613 -74.2792 48.6584 165.1726 163.8838 -73.1785 43.3357 47.1105 170.0481 -73.4377 179.5906 57.4325 -58.2622 57.7622 -64.3958 179.9095 -58.0811 179.7608 64.0661 -8.2516 172.9781 -131.4275 49.8021 113.4409 -65.3294 -60.0311 59.4889 179.7484 61.8182 -178.6618 -58.4023 178.0361 -62.4438 57.8156 7.7565 -171.2879 -173.5111 7.4445 1.9582 -178.7254 -178.9609 0.3556 178.5449 -0.9297 -0.5641 179.9613 179.3791 -0.6099 0.0667 -179.9223 0.3327 -179.5804 179.8115 -0.1016 179.7516 -0.3162 -0.2592 179.6731 -179.9515 -0.04 0.1232 -179.9653 179.9888 -60.14 60.0895 60.8582 -179.2706 -59.0411 -60.8756 58.9957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:11,18,8,17,6,4,5,7,16,13,14,15,10,9,12,1,3,2/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:40O1OOCCCCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s9;s8;s3s10;s10;s12;s2s14;s13s15;s2;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s13;s14;s16;s17;s17;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.308324 0.000000 2.637023 4.764564 0.000000 3.242327 7.964223 4.707927 0.000000 2.842303 7.825073 4.939310 1.531147 0.000000 4.381665 9.452631 5.898151 1.530202 2.558653 0.000000 2.411296 6.465448 4.262126 2.559183 1.530449 3.928718 0.000000 5.268444 9.848557 6.199531 2.524860 3.906364 1.529276 5.083681 0.000000 1.228980 5.607076 2.842069 3.086150 2.532507 4.483189 1.521987 5.412302 0.000000 2.351365 4.114530 2.397738 4.210379 3.859087 5.689874 2.593516 6.412680 1.492671 0.000000 6.551013 11.363909 7.584095 3.878348 5.078913 2.520663 6.405713 1.520421 6.800528 7.880866 0.000000 2.834971 3.658555 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0.27295 1.13227 0.85942 0.95226 0.88336 1.19462 1.20071 1.08038 0.39649 0.39121 0.28400 1.17425 0.81421 0.72481 0.60547 0.87845 0.87135 0.92877 0.08659 0.09543 0.19947 1.17426 0.81418 0.72305 0.62730 0.85367 0.88968 0.93108 0.08565 0.12817 0.17823 1.17427 0.81422 0.72648 0.59958 0.87553 0.87833 0.91953 0.08951 0.09117 0.19020 1.17422 0.81410 0.72517 0.64807 0.88986 0.92294 0.88960 0.10809 0.19147 0.17323 1.17426 0.81426 0.72620 0.58893 0.87375 0.87840 0.92266 0.06689 0.12243 0.20012 1.17457 0.81373 0.78939 0.34339 0.89104 0.70391 0.89194 0.06645 0.18223 0.04083 1.17418 0.81382 0.74933 0.41327 0.91983 0.86315 0.89935 -0.04876 0.06093 -0.05379 1.17422 0.81433 0.72685 0.66839 0.87859 0.92159 0.92206 0.13714 0.22765 0.23342 1.17434 0.81379 0.77469 0.28262 0.89037 0.86273 0.82491 0.06222 0.07736 0.02318 1.17433 0.81392 0.75144 0.55419 0.92374 0.83158 0.88329 0.02351 0.21618 0.15444 1.17420 0.81406 0.73793 0.55457 0.90153 0.87608 0.90644 0.10938 0.25964 0.26988 1.17439 0.81396 0.77964 0.24738 0.78393 0.85315 0.92857 -0.04109 0.07512 -0.01201 1.17424 0.81404 0.74132 0.53913 0.92813 0.84645 0.89695 0.11023 0.19200 0.19907 1.17433 0.81422 0.74796 0.58702 0.91599 0.95193 0.75293 0.10037 0.13698 0.07511 1.17419 0.81430 0.72693 0.67681 0.90516 0.89751 0.93312 0.17549 0.17196 0.21436 0.51964 0.30051 0.51828 0.24336 0.51916 0.28047 0.51497 0.25981 0.51823 0.28180 0.51926 0.29726 0.51632 0.25664 0.51346 0.25458 0.51903 0.27542 0.51974 0.28437 0.51564 0.27067 0.51589 0.27429 0.51648 0.26826 0.52093 0.22034 0.51412 0.24172 0.51977 0.22687 0.51882 0.26778 0.52167 0.26483 0.49415 0.14790 0.51201 0.27598 0.51243 0.25497 0.51219 0.25896 -3.5977 1.6451 -3.2164 5.0985 -102.8235 -106.9222 -104.0882 -2.2750 2.0786 9.1786 1.7878 -2.3109 0.5231 -2.2750 2.0786 9.1786 -121.3583 -19.2788 32.8756 -22.1212 1.7305 -41.8479 -40.4213 12.5541 3.4411 1.9381 -9325.9544 -1033.2020 -745.8248 -144.9635 237.2985 -33.0817 10.6726 -52.1268 44.1886 -1753.5654 -1637.5802 -291.7532 -13.2412 -6.1702 -21.1547 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1586999999999 AuxInfo=1/0/N:11,18,8,17,6,4,5,7,16,13,14,15,10,9,12,1,3,2/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:40O1OOCCCCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s9;s8;s3s10;s10;s12;s2s14;s13s15;s2;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s13;s14;s16;s17;s17;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.533436 0.000000 2.711582 4.799144 0.000000 3.248526 8.658009 5.604257 0.000000 2.805209 8.108822 5.351873 1.545972 0.000000 4.376502 10.176950 6.837406 1.544623 2.572831 0.000000 2.436115 6.622121 4.475906 2.583332 1.542293 3.958157 0.000000 5.358194 10.945450 7.520194 2.581848 3.959583 1.545984 5.164921 0.000000 1.265434 5.762695 2.941400 3.256551 2.578787 4.638311 1.546928 5.682979 0.000000 2.426062 4.265269 2.443573 4.568980 3.952666 6.031368 2.605613 6.964775 1.497668 0.000000 6.624147 12.449731 8.857094 3.960593 5.149625 2.576882 6.502221 1.544156 7.056296 8.402138 0.000000 2.975248 3.685634 1.394502 5.590292 5.152385 6.991360 3.952998 7.782380 2.583354 1.437853 9.206631 0.000000 3.693157 3.743520 3.711227 5.219271 4.477827 6.727438 2.945489 7.698959 2.535224 1.423246 9.159390 2.430208 0.000000 4.380833 2.372284 2.428292 6.864485 6.407881 8.312367 5.079951 9.065464 3.869877 2.479037 10.522632 1.411658 2.794208 0.000000 5.181137 1.395856 3.724211 7.291680 6.721146 8.804230 5.246054 9.616691 4.370013 2.873107 11.109110 2.455157 2.428842 1.412272 0.000000 4.909596 2.495932 4.235557 6.568989 5.880463 8.093238 4.345709 8.996747 3.850038 2.493572 10.483003 2.841165 1.405761 2.450600 1.419738 0.000000 7.581696 1.480692 6.146373 9.405100 8.786171 10.942295 7.252705 11.745791 6.655344 5.194429 13.260555 4.920279 4.311521 3.733973 2.466950 2.907555 0.000000 8.905955 2.412615 7.190571 10.847894 10.267741 12.385512 8.741241 13.141427 8.057908 6.572283 14.663409 6.097210 5.797126 4.773530 3.726918 4.402746 1.525550 0.000000 3.947681 8.570622 6.021748 1.111305 2.183433 2.179539 2.817321 2.801500 3.664917 4.748562 4.245618 5.828570 5.167349 6.979844 7.251472 6.439918 9.201470 10.645784 0.000000 2.663370 8.223603 4.794731 1.106735 2.174684 2.177767 2.813923 2.825759 2.923774 4.174675 4.257600 4.969441 5.055319 6.275355 6.875220 6.350577 9.106342 10.489773 1.783055 0.000000 3.860627 8.759522 6.376499 2.178314 1.109048 2.797961 2.171868 4.235078 3.506121 4.761543 5.257400 6.058881 5.034435 7.240363 7.396150 6.405116 9.294052 10.804344 2.533157 3.088537 0.000000 2.527957 8.411390 5.223414 2.172481 1.106528 2.798668 2.168986 4.246996 2.717291 4.182374 5.266299 5.228477 4.913864 6.554335 7.019184 6.308721 9.192004 10.642089 3.091305 2.512322 1.785441 0.000000 4.205254 10.421340 6.736537 2.176978 2.807924 1.109851 4.247206 2.179686 4.719487 6.186632 2.802283 7.048354 7.028706 8.426581 9.035713 8.412687 11.273290 12.699680 3.093541 2.516495 3.137379 2.577095 0.000000 5.108284 10.700593 7.660448 2.183458 2.792588 1.111100 4.237286 2.179718 5.204421 6.585115 2.804196 7.679279 7.106783 8.966235 9.327101 8.479752 11.352896 12.832846 2.546345 3.095527 2.558148 3.112609 1.777435 0.000000 3.209233 6.439316 4.859841 2.755147 2.185946 4.216320 1.108888 5.222441 2.184469 2.810095 6.640503 4.169078 2.803921 5.132889 5.116698 4.104608 6.944881 8.441929 2.533384 3.034894 2.599332 3.086238 4.751232 4.445890 0.000000 3.093461 6.578052 4.960659 3.520969 2.185042 4.744032 1.110517 6.068183 2.162685 2.894097 7.316373 4.279561 2.896547 5.264787 5.248799 4.218313 7.075071 8.577643 3.747672 3.867618 2.406073 2.597237 4.953613 4.839696 1.774486 0.000000 5.034124 10.601529 6.941875 2.803023 4.250237 2.176988 5.286108 1.108977 5.503118 6.713568 2.182507 7.350361 7.586948 8.627254 9.302200 8.835248 11.502867 12.841967 3.111233 2.592828 4.772931 4.444582 2.532818 3.092690 5.369592 6.281202 0.000000 5.811690 10.880032 7.843927 2.811364 4.242757 2.178766 5.281545 1.109588 5.927175 7.085823 2.182112 7.960394 7.663268 9.158387 9.589285 8.903214 11.585106 12.977842 2.573068 3.160696 4.416449 4.776521 3.093693 2.532020 5.105723 6.194945 1.774859 0.000000 6.544589 12.678110 8.804179 4.281705 5.311750 2.844832 6.719804 2.197486 7.143825 8.545872 1.106419 9.277818 9.415927 10.640028 11.322366 10.763129 13.564162 14.957550 4.809044 4.468966 5.488623 5.194626 2.617575 3.170200 7.026834 7.494415 2.546008 3.107973 0.000000 7.160057 12.911606 9.534094 4.283887 5.300248 2.841337 6.711773 2.198237 7.473842 8.840264 1.106778 9.769033 9.474914 11.075877 11.558809 10.816775 13.632518 15.073521 4.475761 4.820889 5.173038 5.476687 3.160340 2.615034 6.822781 7.416414 3.108805 2.550169 1.785704 0.000000 7.400501 13.050578 9.455051 4.781049 6.091679 3.540928 7.361177 2.205464 7.842922 9.121567 1.105853 9.849787 9.889628 11.131539 11.743059 11.169184 13.876070 15.244936 4.930842 4.953390 6.245107 6.259510 3.820549 3.819576 7.408162 8.234290 2.533800 2.529394 1.787511 1.787919 0.000000 3.981926 4.631990 4.604085 4.887691 4.028185 6.357009 2.513297 7.404168 2.725623 2.170683 8.829492 3.425477 1.093414 3.887503 3.410381 2.145500 4.951493 6.473801 4.742600 4.957870 4.375079 4.604678 6.741786 6.579268 2.225445 2.268559 7.448390 7.305748 9.145555 9.025530 9.600806 0.000000 5.082802 2.544915 2.683714 7.707998 7.332974 9.111116 6.076403 9.785650 4.767871 3.477964 11.221139 2.188495 3.890700 1.096732 2.159398 3.433193 4.023433 4.749046 7.861648 7.021483 8.216441 7.406205 9.170141 9.832575 6.160627 6.298889 9.254185 9.914071 11.293707 11.842355 11.782632 4.983863 0.000000 5.841475 2.798445 5.328027 7.193772 6.457146 8.708975 4.922622 9.629440 4.702841 3.470508 11.110278 3.933596 2.167774 3.451078 2.198942 1.092663 2.613393 4.129820 6.955793 7.100073 6.831122 6.972466 9.101426 8.988187 4.554752 4.656280 9.555088 9.451631 11.452915 11.363536 11.802265 2.458875 4.346228 0.000000 7.619486 2.121605 6.386862 9.088956 8.571211 10.631846 7.052493 11.361934 6.609049 5.205192 12.889911 5.112344 4.198226 4.066007 2.752042 2.851789 1.108774 2.189244 8.761994 8.840488 9.032252 9.099544 11.064958 11.008368 6.584583 6.942482 11.155691 11.104083 13.277448 13.232425 13.464439 4.707780 4.489952 2.370890 0.000000 7.562201 2.121802 6.385318 9.395452 8.612106 10.911162 7.072496 11.836134 6.590109 5.195183 13.321494 5.105831 4.190173 4.063006 2.747833 2.844737 1.108820 2.189047 9.236880 9.191599 9.033126 8.981400 11.208111 11.242940 6.842422 6.729633 11.672518 11.710082 13.597796 13.627572 14.007263 4.698009 4.490940 2.362934 1.803226 0.000000 3.671816 4.701166 0.992318 6.538827 6.340174 7.744125 5.453688 8.344892 3.925543 3.274387 9.664091 1.969424 4.399314 2.454830 3.862278 4.664252 6.137927 7.004620 6.933984 5.680198 7.368446 6.192544 7.622321 8.601139 5.791065 5.909627 7.694098 8.667002 9.589031 10.389268 10.208626 5.376277 2.276641 5.742469 6.469974 6.475427 0.000000 9.745346 3.385606 8.184308 11.519395 10.904220 13.060104 9.365958 13.833673 8.821335 7.362713 15.357310 7.028180 6.440766 5.756426 4.597354 5.036195 2.168319 1.105096 11.254152 11.237640 11.357257 11.332937 13.422699 13.440121 9.005132 9.134434 13.593700 13.615251 15.695420 15.712547 15.946169 6.984327 5.815449 4.543327 2.535630 2.535491 8.052321 0.000000 9.060786 2.665300 7.218292 11.260996 10.605957 12.780010 9.091682 13.592453 8.302811 6.821073 15.094351 6.221171 6.169072 4.868287 3.993340 4.820965 2.175935 1.103178 11.159097 10.867023 11.174127 10.874837 13.005909 13.252061 8.918301 8.879726 13.265347 13.510667 15.314764 15.527087 15.708725 6.909776 4.700298 4.672427 3.105827 2.533342 6.950118 1.791858 0.000000 9.108488 2.665108 7.219638 11.008930 10.573428 12.544605 9.076647 13.185158 8.318016 6.828889 14.718175 6.226560 6.174866 4.870765 3.996352 4.825452 2.176123 1.103173 10.772787 10.574318 11.173877 10.972207 12.884036 13.055609 8.724020 9.041289 12.816775 12.993439 15.033582 15.184559 15.230795 6.916827 4.699163 4.676891 2.534111 3.105834 6.944952 1.792019 1.789244 0.000000 1.1264177 0.1171235 0.1122187 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= 210 210 210 210 210 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 9308 LenP2D= 29249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.31D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 207 208 210 210 210 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -808.926382397146 -808.986360519206 -0.059978122060 -809.236549605946 -0.250189086740 -806.263360186302 2.973189419644 -809.066715089631 -2.803354903328 -809.359292883270 -0.292577793639 -809.370665252350 -0.011372369080 -809.371705847826 -0.001040595476 -809.372214677675 -0.000508829849 -809.372223879273 -0.000009201598 -809.372097723209 0.000126156065 -809.372097264386 0.000000458823 -809.372098182130 -0.000000917745 -809.372098195440 -0.000000013310 -809.372098229214 -0.000000033775 -809.372098232965 -0.000000003750 -809.372098233010 -0.000000000045 -809.372098233002 0.000000000008 -809.372098233003 -0.000000000001 -809.372098233 19 8.066339182506e+02 -4.442521444483e+03 1.549154820527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41544123e+00 6.47251867e-01 -1.26543172e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 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 1 1 1 1 1 1 1 1 0.032750542 -0.010950492 0.039887912 -0.010849060 0.018536733 0.026775215 0.023542925 -0.000969125 0.006993241 -0.000437686 -0.003086208 0.000392578 0.003264473 -0.002410988 0.002261686 -0.008527697 0.003296412 -0.000591066 0.004691913 0.005101287 -0.000604132 0.003896855 -0.003957123 -0.000701005 -0.022834411 0.005905223 -0.023192959 0.055616323 -0.022883293 -0.012707099 0.003513842 0.005673921 0.001357177 -0.028547085 0.011318860 0.011082816 -0.026577146 0.003724623 -0.011178665 -0.011684658 0.007042592 0.006984503 0.008117111 -0.006245597 -0.003344363 0.003987837 -0.017415489 -0.019487485 -0.016943486 0.004377350 -0.020521457 -0.004323062 0.002998044 0.008952357 -0.002850957 0.005761546 -0.006359656 -0.003689980 0.000938757 0.006092084 0.003348437 -0.002836853 -0.006692117 0.001456383 -0.003373421 0.005381625 0.003233957 -0.004667947 0.005364935 0.004983957 -0.002483554 -0.006651910 -0.005485261 0.001232872 -0.005688100 -0.002794013 -0.008034521 -0.004236757 -0.005029673 0.001766268 0.005779500 -0.004913244 0.004217152 -0.005142179 0.003900847 -0.003966279 0.004765163 0.004109970 -0.002054374 -0.005852677 0.004573976 0.006850773 0.001460177 0.005627701 -0.002504991 -0.002173082 -0.004355898 0.004709843 0.003596322 -0.006105669 0.000324667 -0.002184349 0.008206101 -0.002946759 -0.003300314 -0.002089720 -0.007842336 -0.005007759 -0.005380884 0.010868387 0.011793068 -0.002874056 -0.000017339 -0.006316618 -0.005566558 -0.001411051 0.003036675 0.003037052 0.005412430 -0.000023287 0.055616323 0.011198048 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -809.397077994137 -809.397100108859 -0.000022114722 -809.397100118348 -0.000000009489 -809.397100167486 -0.000000049138 -809.397100183025 -0.000000015539 -809.397100185114 -0.000000002088 -809.397100185261 -0.000000000147 -809.397100185280 -0.000000000020 -809.397100185 8 8.052984691705e+02 -4.362484896233e+03 1.510022592993e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.804307 -18.796615 -18.732914 -9.983859 -9.981937 -9.973885 -9.968222 -9.922555 -9.917493 -9.914319 -9.913820 -9.903130 -9.893976 -9.878150 -9.876426 -9.872622 -9.870953 -9.869631 -0.981455 -0.979203 -0.928630 -0.787250 -0.724022 -0.714684 -0.692731 -0.685859 -0.677802 -0.637009 -0.598138 -0.577127 -0.575070 -0.549501 -0.520037 -0.506266 -0.498975 -0.484861 -0.466031 -0.441517 -0.438813 -0.428211 -0.404335 -0.398677 -0.395668 -0.383305 -0.373689 -0.368097 -0.363181 -0.358676 -0.353209 -0.347154 -0.344612 -0.334101 -0.329872 -0.320483 -0.314392 -0.309359 -0.305669 -0.301937 -0.292007 -0.283267 -0.274289 -0.270556 -0.266931 -0.259398 -0.255521 -0.214364 -0.202944 -0.179575 -0.078570 -0.040017 0.003966 0.030293 0.042446 0.073234 0.080538 0.091034 0.096869 0.104730 0.109065 0.110215 0.119783 0.131435 0.141528 0.147298 0.151389 0.152660 0.156704 0.157016 0.161748 0.167384 0.173266 0.174795 0.177031 0.184460 0.189884 0.191660 0.194896 0.198718 0.200114 0.203967 0.218694 0.221694 0.236864 0.240928 0.249482 0.252237 0.256057 0.259929 0.261375 0.268387 0.273930 0.282475 0.287812 0.289072 0.290663 0.292926 0.306099 0.315015 0.319698 0.328155 0.332533 0.339184 0.345857 0.346558 0.359041 0.361561 0.367306 0.376258 0.381024 0.392067 0.399956 0.406382 0.412478 0.422248 0.424780 0.436365 0.441373 0.445989 0.465022 0.473115 0.481264 0.496056 0.497465 0.505005 0.510482 0.520759 0.529850 0.537194 0.553878 0.582519 0.609034 0.620020 0.628186 0.653665 0.671340 0.701369 0.713396 0.724514 0.760747 0.779944 0.805461 0.816813 0.823620 0.842440 0.852767 0.863390 0.873645 0.880585 0.911029 0.922456 0.931190 0.942612 0.965185 0.975084 1.000824 1.008904 1.017665 1.022674 1.027690 1.053569 1.059490 1.068939 1.070120 1.091144 1.093674 1.103650 1.110610 1.136649 1.149887 1.159138 1.171516 1.183515 1.195198 1.204538 1.237991 1.262638 1.271029 1.274833 1.318933 1.368561 1.405343 1.451904 1.514239 1.706170 1.724542 1.787497 22.283763 22.486700 22.512906 22.521424 22.565541 22.582119 22.606481 22.617028 22.633177 22.668605 22.691842 22.697629 22.700899 22.724354 22.779938 41.514692 41.552184 41.573263 29.115973 29.116292 29.116722 15.956363 15.956684 15.956293 15.959555 15.953984 15.953268 15.953793 15.952820 15.956292 15.955762 15.957840 15.958919 15.958366 15.958021 15.957765 2.528238 2.571886 2.627586 1.595070 1.564364 1.374504 1.480895 1.725978 1.547659 1.447117 1.564756 1.559905 1.554937 1.636874 1.438704 1.521024 1.205878 1.473126 1.666329 1.046650 1.438977 1.330429 1.099872 1.149213 1.070650 1.265052 1.168976 1.561857 1.118540 1.146595 1.323373 1.348242 1.512023 1.375694 1.484854 1.395140 1.333322 2.168408 1.541059 1.428340 2.033140 1.260066 1.379596 1.319925 1.212445 1.101326 1.413431 1.705325 1.745480 2.391692 1.878313 1.605010 1.852055 1.475072 2.136687 1.323994 1.186634 1.060536 1.285790 1.018972 1.802522 1.198825 1.294681 1.254366 1.122806 1.280111 1.019514 1.205578 1.101871 1.297633 1.167597 1.587784 1.201670 1.137040 1.511735 1.879390 0.861818 1.535650 1.215813 1.419021 1.523254 1.192310 1.535138 1.242704 1.513231 1.523756 1.221645 1.407439 1.464246 1.391100 1.471337 1.725417 1.189191 1.341052 1.307049 1.504249 1.308814 1.515132 1.790980 1.257215 1.274070 1.366391 1.692733 1.489384 1.639627 1.959248 1.607056 1.748867 1.690485 1.829420 2.196121 1.656986 2.038829 2.108243 2.226728 1.663553 2.007585 1.927081 2.016192 2.002426 2.329723 2.136591 2.085277 1.919906 2.447069 1.894645 2.391449 1.990953 2.238100 2.007114 2.260659 2.747556 3.147250 2.285458 2.144150 1.865122 2.271038 2.533085 2.357863 2.433973 2.190378 2.479528 2.705256 2.538744 2.463253 2.811986 2.608245 2.747103 3.011581 2.967481 2.809462 2.850684 3.007929 2.949168 2.993912 2.850583 2.940161 2.840916 3.061333 2.902864 2.611118 2.864425 2.499098 2.649291 2.594589 2.611348 2.579763 2.935121 2.668106 2.804459 2.807237 2.834999 2.722836 2.794387 2.733470 2.738980 2.708320 2.642394 2.685206 2.865724 2.761521 2.781005 2.811778 2.917820 2.875621 5.139204 5.103322 5.378811 57.410578 57.405031 57.409024 57.416943 57.405596 57.413777 57.405265 57.383339 57.402772 57.387397 57.383608 57.378215 57.388875 57.395599 57.382713 105.845730 105.841957 105.844142 8.052984691705D+02 PT4419.300S 2017-04-30T10:31:33.000+02:00 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 O O O 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 H H H H H H H H -0.174595 -0.243404 -0.374712 -0.378791 -0.405267 -0.358821 -0.536740 -0.367889 0.102536 0.208681 -0.704231 0.213806 -0.326614 -0.603722 0.396957 -0.441553 -0.256844 -0.689832 0.179853 0.238361 0.200364 0.225228 0.199971 0.183483 0.227043 0.231954 0.205554 0.195885 0.213696 0.209818 0.215255 0.258732 0.244166 0.253363 0.213402 0.213497 0.357951 0.212016 0.232598 0.228847 0.00000 -9.97388 -9.96822 -9.92256 -9.91749 -9.91432 -9.91382 -9.90313 -9.89398 -9.87815 -9.87643 -9.87262 -9.87095 -9.86963 -0.98145 -0.97920 -0.92863 -0.78725 -0.72402 -0.71468 -0.69273 -0.68586 -0.67780 -0.63701 -0.59814 -0.57713 -0.57507 -0.54950 -0.52004 -0.50627 -0.49897 -0.48486 -0.46603 -0.44152 -0.43881 -0.42821 -0.40434 -0.39868 -0.39567 -0.38330 -0.37369 -0.36810 -0.36318 -0.35868 -0.35321 -0.34715 -0.34461 -0.33410 -0.32987 -0.32048 -0.31439 -0.30936 -0.30567 -0.30194 -0.29201 -0.28327 -0.27429 -0.27056 -0.26693 -0.25940 -0.25552 -0.21436 -0.20294 -0.17958 -0.07857 -0.04002 0.00397 0.03029 0.04245 0.07323 0.08054 0.09103 0.09687 0.10473 0.10906 0.11022 0.11978 0.13144 0.14153 0.14730 0.15139 0.15266 0.15670 0.15702 0.16175 0.16738 0.17327 0.17480 0.17703 0.18446 0.18988 0.19166 0.19490 0.19872 0.20011 0.20397 0.21869 0.22169 0.23686 0.24093 0.24948 0.25224 0.25606 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6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13255 0.85912 0.97740 0.86895 1.25232 0.98022 1.12980 0.37426 0.35775 0.26285 1.13234 0.85934 0.94584 0.90709 1.01485 1.28195 1.13088 0.21828 0.45584 0.31410 1.13235 0.85934 0.95617 0.89876 1.17987 1.25717 1.00669 0.38743 0.46882 0.23335 1.17430 0.81423 0.72450 0.61556 0.86481 0.86949 0.92057 0.06918 0.12492 0.20175 1.17429 0.81419 0.72138 0.64430 0.84358 0.88345 0.92937 0.06532 0.14867 0.17132 1.17432 0.81424 0.72498 0.61354 0.86390 0.87229 0.91364 0.06633 0.11229 0.18722 1.17427 0.81410 0.72216 0.67036 0.88411 0.90904 0.88179 0.12084 0.18529 0.18093 1.17431 0.81428 0.72440 0.60803 0.85710 0.87579 0.91562 0.05254 0.14145 0.19646 1.17464 0.81376 0.78751 0.35679 0.88913 0.69294 0.87311 0.03933 0.18175 0.07151 1.17429 0.81385 0.74412 0.49196 0.89856 0.83798 0.88775 -0.06239 0.18817 -0.18356 1.17427 0.81436 0.72517 0.68337 0.86946 0.91364 0.91467 0.14289 0.22596 0.23358 1.17448 0.81383 0.77465 0.35319 0.91293 0.80409 0.79917 0.03926 0.15089 -0.02436 1.17439 0.81391 0.75150 0.58911 0.92115 0.76605 0.91777 0.02335 0.23381 0.11419 1.17423 0.81409 0.73648 0.57245 0.89992 0.85492 0.90988 0.10966 0.27439 0.24033 1.17449 0.81397 0.78062 0.29487 0.76995 0.80553 0.94837 -0.03538 0.15844 -0.09980 1.17427 0.81409 0.73963 0.54646 0.91253 0.83118 0.90910 0.07780 0.25875 0.15285 1.17443 0.81421 0.74847 0.61060 0.85651 0.95755 0.76488 0.05656 0.16992 0.08923 1.17421 0.81433 0.72498 0.69233 0.86190 0.93197 0.92683 0.12457 0.22517 0.20750 0.51403 0.31350 0.51275 0.25200 0.51421 0.29773 0.50978 0.26668 0.51308 0.29248 0.51370 0.31078 0.50990 0.26598 0.50906 0.26076 0.51391 0.28650 0.51435 0.29541 0.51094 0.27752 0.51109 0.28172 0.51154 0.27552 0.51888 0.22685 0.50862 0.24777 0.51580 0.23624 0.51463 0.27280 0.51459 0.27277 0.48508 0.15967 0.50725 0.28247 0.50823 0.25818 0.50825 0.25833 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 O O O 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 H H H H H H H H -0.195236 -0.260496 -0.379955 -0.379321 -0.395876 -0.342748 -0.542884 -0.359988 0.119527 0.209266 -0.697367 0.201854 -0.305226 -0.586363 0.388949 -0.416642 -0.242368 -0.683801 0.172467 0.235256 0.188060 0.223536 0.194439 0.175522 0.224120 0.230179 0.199592 0.190238 0.211541 0.207193 0.212943 0.254263 0.243605 0.247965 0.212569 0.212632 0.355256 0.210283 0.233594 0.233424 0.00000 -2.02249368e+00 1.70756975e-01 -1.25891482e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1407 0.4340 -3.1998 6.0707 -94.1065 -109.9016 -101.8583 -1.8760 0.6247 5.4186 7.8489 -7.9461 0.0972 -1.8760 0.6247 5.4186 -182.0156 -64.0393 40.7324 -9.1575 -16.4136 -40.3217 -53.4702 -6.9757 11.2676 -3.3282 -11111.1219 -530.8332 -785.1768 -70.2827 326.0577 -16.6746 -34.2095 -55.8575 17.2967 -2033.1189 -1963.3589 -223.0829 -14.9920 -1.3709 -36.8884 0 -809.3971002 9.92E-9 3.19E-6 5.8354971,-5.90776,0.0722629,-1.3947953,0.46442,4.0286008 C01 [X(C15H22O3)] -2.0224937 0.170757 -1.2589148 @ 0.000004562 0.000000310 0.000004511 -0.000008385 0.000000764 -0.000009596 0.000003428 0.000005158 0.000000544 0.000000809 -0.000000687 -0.000000766 -0.000000246 -0.000002088 0.000001383 -0.000001025 -0.000003815 -0.000000421 0.000001434 0.000002326 0.000000441 0.000003054 0.000000738 0.000000834 -0.000012155 0.000002225 -0.000004527 0.000012273 -0.000002693 0.000001427 -0.000000810 -0.000000682 -0.000001101 -0.000006645 0.000000444 0.000000072 -0.000007512 0.000001696 -0.000001762 -0.000000498 0.000004333 -0.000000127 0.000007474 0.000001043 0.000003810 0.000002438 0.000000018 -0.000001102 0.000008287 0.000003502 0.000012007 -0.000002621 0.000003035 -0.000001278 0.000000169 -0.000001590 -0.000000525 0.000000093 -0.000001112 -0.000000930 0.000000312 -0.000001370 0.000001990 -0.000001370 -0.000000584 0.000001672 -0.000000219 -0.000001404 0.000000437 0.000000147 -0.000002485 0.000000379 0.000000648 -0.000002761 0.000000340 -0.000000756 -0.000002329 0.000002402 0.000000514 -0.000001503 -0.000002120 -0.000000215 -0.000002788 -0.000001646 0.000000287 -0.000002529 -0.000000365 -0.000000370 -0.000003730 -0.000000956 0.000000673 -0.000003340 -0.000001176 0.000000380 -0.000000808 0.000001057 0.000000476 0.000004257 -0.000001232 -0.000001631 -0.000000205 0.000000954 0.000000172 0.000000327 -0.000001656 -0.000002257 0.000001119 -0.000001301 -0.000001786 0.000001579 0.000000182 -0.000000267 0.000001169 -0.000000324 0.000000504 0.000002403 0.000000122 0.000000637 0.000002057 -0.000001652 228.1586999999999 AuxInfo=1/0/N:11,18,8,17,6,4,5,7,16,13,14,15,10,9,12,1,3,2/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:40O1OOCCCCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s9;s8;s3s10;s10;s12;s2s14;s13s15;s2;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s13;s14;s16;s17;s17;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000026816 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:11,18,8,17,6,4,5,7,16,13,14,15,10,9,12,1,3,2/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:40O1OOCCCCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s9;s8;s3s10;s10;s12;s2s14;s13s15;s2;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s13;s14;s16;s17;s17;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12372.inp" -scrdir="/scratch/" chk=000026816-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 000026816 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 16 16 16 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 1 1 1 1 1 1 1 1 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 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 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 1 1 1 1 1 1 1 1 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 (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| 0.000156 0.000043 0.091415 0.027330 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.011470e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1237.7667335315 224 520 224 68 68 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 40 40 40 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 0 228.1586999999999 AuxInfo=1/0/N:11,18,8,17,6,4,5,7,16,13,14,15,10,9,12,1,3,2/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:40O1OOCCCCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s9;s8;s3s10;s10;s12;s2s14;s13s15;s2;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s13;s14;s16;s17;s17;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.533436 0.000000 2.711582 4.799144 0.000000 3.248526 8.658009 5.604257 0.000000 2.805208 8.108822 5.351873 1.545973 0.000000 4.376502 10.176951 6.837406 1.544623 2.572831 0.000000 2.436114 6.622121 4.475906 2.583331 1.542293 3.958157 0.000000 5.358194 10.945451 7.520195 2.581848 3.959583 1.545983 5.164922 0.000000 1.265433 5.762695 2.941400 3.256550 2.578787 4.638311 1.546928 5.682979 0.000000 2.426061 4.265269 2.443574 4.568979 3.952665 6.031368 2.605612 6.964775 1.497668 0.000000 6.624147 12.449732 8.857095 3.960593 5.149625 2.576882 6.502221 1.544155 7.056296 8.402138 0.000000 2.975247 3.685635 1.394502 5.590292 5.152385 6.991360 3.952999 7.782381 2.583355 1.437854 9.206631 0.000000 3.693157 3.743520 3.711228 5.219270 4.477827 6.727438 2.945489 7.698960 2.535225 1.423247 9.159390 2.430209 0.000000 4.380833 2.372284 2.428292 6.864485 6.407881 8.312367 5.079951 9.065465 3.869878 2.479038 10.522633 1.411658 2.794209 0.000000 5.181136 1.395856 3.724211 7.291679 6.721145 8.804230 5.246053 9.616692 4.370014 2.873107 11.109110 2.455157 2.428842 1.412272 0.000000 4.909595 2.495933 4.235557 6.568988 5.880462 8.093237 4.345709 8.996747 3.850038 2.493572 10.483002 2.841166 1.405760 2.450600 1.419738 0.000000 7.581695 1.480692 6.146373 9.405099 8.786170 10.942295 7.252704 11.745791 6.655344 5.194429 13.260555 4.920280 4.311521 3.733973 2.466950 2.907555 0.000000 8.905955 2.412615 7.190571 10.847894 10.267741 12.385512 8.741241 13.141427 8.057909 6.572284 14.663410 6.097211 5.797126 4.773530 3.726918 4.402746 1.525551 0.000000 3.947681 8.570623 6.021749 1.111305 2.183433 2.179539 2.817321 2.801501 3.664917 4.748562 4.245618 5.828571 5.167349 6.979845 7.251473 6.439918 9.201470 10.645784 0.000000 2.663370 8.223604 4.794731 1.106734 2.174684 2.177767 2.813924 2.825759 2.923775 4.174675 4.257600 4.969442 5.055320 6.275355 6.875220 6.350577 9.106342 10.489774 1.783055 0.000000 3.860628 8.759522 6.376500 2.178315 1.109049 2.797961 2.171868 4.235078 3.506121 4.761543 5.257400 6.058882 5.034435 7.240364 7.396150 6.405116 9.294052 10.804344 2.533157 3.088537 0.000000 2.527958 8.411390 5.223414 2.172481 1.106528 2.798667 2.168986 4.246995 2.717291 4.182374 5.266298 5.228478 4.913865 6.554336 7.019184 6.308721 9.192004 10.642089 3.091305 2.512322 1.785441 0.000000 4.205253 10.421340 6.736536 2.176978 2.807924 1.109851 4.247206 2.179685 4.719487 6.186632 2.802283 7.048354 7.028706 8.426581 9.035712 8.412686 11.273290 12.699680 3.093541 2.516494 3.137378 2.577094 0.000000 5.108284 10.700594 7.660448 2.183458 2.792589 1.111100 4.237286 2.179718 5.204420 6.585115 2.804196 7.679279 7.106783 8.966236 9.327100 8.479752 11.352896 12.832847 2.546345 3.095526 2.558148 3.112608 1.777435 0.000000 3.209232 6.439316 4.859841 2.755147 2.185946 4.216320 1.108887 5.222442 2.184469 2.810094 6.640503 4.169078 2.803921 5.132889 5.116697 4.104607 6.944881 8.441930 2.533385 3.034894 2.599332 3.086238 4.751232 4.445890 0.000000 3.093461 6.578052 4.960659 3.520968 2.185041 4.744032 1.110517 6.068183 2.162686 2.894097 7.316373 4.279562 2.896548 5.264788 5.248799 4.218313 7.075071 8.577644 3.747672 3.867618 2.406073 2.597237 4.953613 4.839696 1.774486 0.000000 5.034124 10.601529 6.941875 2.803023 4.250237 2.176988 5.286108 1.108978 5.503117 6.713567 2.182507 7.350360 7.586948 8.627254 9.302199 8.835247 11.502867 12.841966 3.111233 2.592827 4.772931 4.444581 2.532817 3.092690 5.369592 6.281201 0.000000 5.811690 10.880032 7.843927 2.811364 4.242757 2.178766 5.281545 1.109589 5.927175 7.085823 2.182113 7.960394 7.663268 9.158387 9.589284 8.903213 11.585106 12.977842 2.573067 3.160695 4.416449 4.776520 3.093693 2.532021 5.105723 6.194945 1.774859 0.000000 6.544590 12.678111 8.804180 4.281705 5.311750 2.844832 6.719805 2.197486 7.143825 8.545871 1.106420 9.277819 9.415928 10.640029 11.322366 10.763129 13.564162 14.957551 4.809044 4.468966 5.488623 5.194626 2.617575 3.170199 7.026834 7.494415 2.546009 3.107973 0.000000 7.160057 12.911606 9.534093 4.283887 5.300248 2.841336 6.711772 2.198236 7.473841 8.840263 1.106777 9.769032 9.474913 11.075877 11.558808 10.816774 13.632517 15.073521 4.475761 4.820888 5.173037 5.476686 3.160339 2.615034 6.822781 7.416413 3.108805 2.550170 1.785703 0.000000 7.400501 13.050578 9.455051 4.781049 6.091679 3.540928 7.361176 2.205464 7.842922 9.121566 1.105853 9.849786 9.889628 11.131539 11.743058 11.169183 13.876069 15.244936 4.930842 4.953389 6.245107 6.259509 3.820549 3.819576 7.408162 8.234290 2.533800 2.529394 1.787511 1.787919 0.000000 3.981925 4.631990 4.604085 4.887691 4.028185 6.357009 2.513297 7.404168 2.725624 2.170682 8.829492 3.425477 1.093414 3.887503 3.410380 2.145500 4.951493 6.473801 4.742600 4.957870 4.375079 4.604678 6.741785 6.579268 2.225445 2.268559 7.448390 7.305748 9.145555 9.025530 9.600806 0.000000 5.082802 2.544914 2.683714 7.707998 7.332974 9.111115 6.076402 9.785651 4.767871 3.477964 11.221139 2.188495 3.890699 1.096731 2.159397 3.433193 4.023433 4.749045 7.861648 7.021483 8.216441 7.406205 9.170140 9.832575 6.160626 6.298889 9.254184 9.914071 11.293707 11.842354 11.782632 4.983862 0.000000 5.841475 2.798445 5.328027 7.193772 6.457146 8.708976 4.922623 9.629440 4.702842 3.470508 11.110279 3.933596 2.167774 3.451078 2.198941 1.092662 2.613392 4.129820 6.955794 7.100073 6.831122 6.972466 9.101425 8.988188 4.554752 4.656281 9.555088 9.451631 11.452916 11.363536 11.802265 2.458875 4.346227 0.000000 7.619485 2.121606 6.386862 9.088955 8.571211 10.631846 7.052493 11.361934 6.609049 5.205191 12.889911 5.112344 4.198225 4.066007 2.752042 2.851789 1.108774 2.189245 8.761994 8.840488 9.032252 9.099544 11.064957 11.008368 6.584582 6.942482 11.155690 11.104082 13.277448 13.232424 13.464438 4.707779 4.489952 2.370889 0.000000 7.562201 2.121802 6.385318 9.395451 8.612106 10.911162 7.072496 11.836134 6.590110 5.195183 13.321494 5.105832 4.190173 4.063006 2.747833 2.844737 1.108821 2.189047 9.236880 9.191600 9.033126 8.981400 11.208111 11.242940 6.842422 6.729633 11.672518 11.710082 13.597796 13.627571 14.007263 4.698008 4.490940 2.362934 1.803226 0.000000 3.671816 4.701165 0.992318 6.538827 6.340173 7.744125 5.453688 8.344893 3.925543 3.274387 9.664091 1.969423 4.399314 2.454830 3.862278 4.664252 6.137927 7.004620 6.933984 5.680199 7.368446 6.192544 7.622320 8.601139 5.791064 5.909627 7.694097 8.667001 9.589032 10.389268 10.208626 5.376276 2.276641 5.742469 6.469973 6.475427 0.000000 9.745345 3.385606 8.184308 11.519394 10.904220 13.060104 9.365957 13.833673 8.821335 7.362713 15.357310 7.028180 6.440766 5.756426 4.597354 5.036195 2.168319 1.105096 11.254153 11.237640 11.357257 11.332937 13.422698 13.440121 9.005132 9.134435 13.593699 13.615250 15.695420 15.712546 15.946168 6.984327 5.815449 4.543327 2.535631 2.535491 8.052321 0.000000 9.060785 2.665300 7.218292 11.260995 10.605957 12.780010 9.091682 13.592453 8.302811 6.821074 15.094350 6.221171 6.169071 4.868286 3.993340 4.820965 2.175935 1.103177 11.159098 10.867023 11.174127 10.874837 13.005909 13.252061 8.918301 8.879726 13.265346 13.510667 15.314764 15.527087 15.708724 6.909776 4.700297 4.672426 3.105827 2.533342 6.950117 1.791858 0.000000 9.108488 2.665108 7.219638 11.008930 10.573428 12.544605 9.076647 13.185158 8.318017 6.828890 14.718176 6.226560 6.174867 4.870765 3.996353 4.825452 2.176123 1.103173 10.772788 10.574319 11.173877 10.972207 12.884035 13.055610 8.724020 9.041289 12.816775 12.993439 15.033583 15.184559 15.230795 6.916826 4.699163 4.676891 2.534112 3.105834 6.944952 1.792019 1.789244 0.000000 C15H22O3 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 0 228.1586999999999 AuxInfo=1/0/N:11,18,8,17,6,4,5,7,16,13,14,15,10,9,12,1,3,2/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1/rA:40O1OOCCCCCC3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s9;s8;s3s10;s10;s12;s2s14;s13s15;s2;s17;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s13;s14;s16;s17;s17;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1264177 0.1171235 0.1122187 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= 11628 NPrTT= 58414 LenC2= 9308 LenP2D= 29249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.31D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 209 209 210 210 210 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -808.970383977359 -808.846002117721 0.124381859637 -809.119133943563 -0.273131825842 -806.960942227788 2.158191715776 -809.277557134214 -2.316614906426 -809.361416886481 -0.083859752267 -809.394294989987 -0.032878103506 -809.396449940538 -0.002154950551 -809.397081482248 -0.000631541710 -809.397116060277 -0.000034578029 -809.397119451229 -0.000003390952 -809.397189038173 -0.000069586944 -809.397189120783 -0.000000082609 -809.397189275703 -0.000000154920 -809.397189363604 -0.000000087901 -809.397189393468 -0.000000029865 -809.397189394764 -0.000000001296 -809.397189394821 -0.000000000056 -809.397189394839 -0.000000000018 -809.397189395 19 8.052980529543e+02 -4.362484300201e+03 1.510022324321e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 939524096 MDV= 621819275 LenX= 621819275 LenY= 621768658 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239631. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 4.85D+02 1.61D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 2.42D+02 2.53D+00. 120 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 6.13D-01 8.81D-02. 120 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 2.75D-04 1.59D-03. 63 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 1.79D-08 1.58D-05. 5 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 1.89D-12 2.04D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 7.11D-16 1.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 550 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.065 -13.082 167.109 18.378 5.129 116.459 417.260 -45.576 341.336 48.861 6.232 188.743 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2426.700S 2017-04-30T10:41:59.000+02:00 -18.80431 -18.79661 -18.73291 -9.98386 -9.98194 -9.97389 -9.96822 -9.92256 -9.91750 -9.91432 -9.91382 -9.90313 -9.89398 -9.87816 -9.87643 -9.87263 -9.87097 -9.86964 -0.98146 -0.97920 -0.92863 -0.78725 -0.72402 -0.71469 -0.69274 -0.68586 -0.67781 -0.63701 -0.59814 -0.57713 -0.57507 -0.54950 -0.52004 -0.50627 -0.49898 -0.48486 -0.46603 -0.44152 -0.43881 -0.42822 -0.40434 -0.39868 -0.39567 -0.38331 -0.37369 -0.36810 -0.36319 -0.35868 -0.35321 -0.34716 -0.34461 -0.33410 -0.32987 -0.32049 -0.31439 -0.30936 -0.30567 -0.30194 -0.29201 -0.28327 -0.27429 -0.27056 -0.26693 -0.25940 -0.25552 -0.21436 -0.20294 -0.17957 -0.07857 -0.04002 0.00397 0.03029 0.04244 0.07323 0.08054 0.09103 0.09686 0.10473 0.10906 0.11021 0.11977 0.13143 0.14153 0.14730 0.15138 0.15266 0.15670 0.15701 0.16174 0.16738 0.17326 0.17479 0.17702 0.18446 0.18988 0.19165 0.19489 0.19871 0.20011 0.20396 0.21868 0.22168 0.23686 0.24092 0.24946 0.25223 0.25605 0.25992 0.26137 0.26838 0.27392 0.28246 0.28780 0.28905 0.29065 0.29291 0.30609 0.31500 0.31968 0.32814 0.33251 0.33918 0.34585 0.34655 0.35903 0.36156 0.36729 0.37626 0.38103 0.39205 0.39996 0.40635 0.41248 0.42225 0.42478 0.43635 0.44136 0.44597 0.46501 0.47311 0.48125 0.49605 0.49746 0.50502 0.51048 0.52075 0.52985 0.53720 0.55386 0.58252 0.60903 0.62003 0.62820 0.65367 0.67135 0.70136 0.71338 0.72451 0.76075 0.77995 0.80546 0.81683 0.82362 0.84245 0.85277 0.86339 0.87365 0.88059 0.91102 0.92244 0.93118 0.94261 0.96518 0.97509 1.00083 1.00891 1.01765 1.02266 1.02768 1.05356 1.05948 1.06893 1.07011 1.09114 1.09367 1.10363 1.11060 1.13666 1.14988 1.15913 1.17151 1.18349 1.19521 1.20454 1.23799 1.26263 1.27103 1.27482 1.31893 1.36856 1.40533 1.45190 1.51423 1.70616 1.72454 1.78748 22.28376 22.48669 22.51291 22.52141 22.56554 22.58211 22.60647 22.61701 22.63317 22.66859 22.69183 22.69762 22.70089 22.72435 22.77994 41.51469 41.55218 41.57327 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 O O O 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 H H H H H H H H -0.195244 -0.260451 -0.379925 -0.379366 -0.396018 -0.342838 -0.543010 -0.360009 0.119592 0.209112 -0.697371 0.201776 -0.304989 -0.586348 0.388861 -0.416610 -0.242450 -0.683799 0.172505 0.235280 0.188108 0.223588 0.194474 0.175555 0.224166 0.230225 0.199614 0.190251 0.211558 0.207198 0.212944 0.254256 0.243610 0.247962 0.212594 0.212634 0.355251 0.210289 0.233595 0.233428 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 O O O C C C C C C C C C C C C C C C -0.195244 -0.260451 -0.024673 0.028419 0.015677 0.027192 -0.088618 0.029856 0.119592 0.209112 -0.065671 0.201776 -0.050733 -0.342739 0.388861 -0.168648 0.182779 -0.006487 0.00000 2.02231777e+00 -1.20612443e+00 3.99779624e-01 2.71065316e+02 -1.30822381e+01 1.67109487e+02 1.83781969e+01 5.12884964e+00 1.16459260e+02 -0.0012 -0.0004 0.0003 5.3407 6.3737 11.5863 20.1745 23.8253 43.8725 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.8433 22.6567 43.5268 52.9420 67.9620 90.5410 95.4653 111.2671 117.1228 130.6304 142.8089 176.5364 214.3122 225.7894 230.6977 245.6039 277.9296 287.0840 300.9604 320.1518 340.6184 390.7811 414.5465 428.1632 450.1124 462.0029 539.8380 543.6052 557.4035 619.3947 633.7239 691.6945 724.4520 729.0109 731.1631 764.3292 786.4818 829.0412 839.4496 841.0948 850.5087 878.5405 889.1314 936.7837 946.1604 963.5973 975.9114 1017.0692 1030.9535 1036.7832 1075.9097 1082.8229 1103.5838 1108.5682 1116.6931 1124.3377 1135.2863 1163.7375 1187.9624 1193.8935 1206.1066 1226.0001 1257.8299 1262.7271 1267.6962 1280.5448 1289.7176 1294.3333 1298.2566 1317.1674 1335.3659 1353.0782 1362.4907 1364.1578 1387.6595 1395.3334 1404.7404 1419.3380 1438.7337 1450.8608 1461.0580 1465.1837 1469.6703 1476.4231 1477.0154 1479.6666 1487.5865 1488.1160 1506.9775 1558.7621 1600.3253 1621.2882 2951.1806 2956.4447 2958.7805 2963.9234 2967.0943 2970.3514 2981.8838 2995.2863 2998.9140 3014.1279 3019.8155 3024.4670 3034.1738 3055.4287 3066.8801 3068.8174 3096.3540 3108.2185 3135.3775 3157.9634 3179.1831 3532.4727 4.9758 4.2491 2.5744 3.7726 2.2044 3.4190 3.4418 2.1613 2.9305 1.9973 2.7063 3.7064 2.9439 2.0801 1.3278 1.4147 5.1143 3.4472 4.6436 3.2019 3.7118 3.5031 2.4905 1.6856 2.7729 2.9132 3.3550 3.6209 6.8143 4.5507 3.4142 2.1987 2.7449 1.3002 3.3043 1.3551 1.4078 1.1173 2.0311 1.7600 2.0391 2.3566 1.8075 2.4192 1.6134 1.4415 2.9503 2.5773 2.9851 2.6858 1.9701 1.9485 2.0721 2.0209 2.1819 2.0519 1.4345 1.3714 1.7030 1.4633 1.5189 2.4645 1.3078 1.1429 1.3539 3.0585 1.0862 1.2954 1.2319 1.3272 1.5372 1.5593 1.5537 1.4072 1.2186 2.0842 1.8452 4.2641 1.1243 1.0871 1.0396 1.0691 1.0718 1.0456 1.0689 1.0722 1.1223 1.0871 2.3368 7.1956 8.3232 6.5609 1.0596 1.0638 1.0615 1.0555 1.0588 1.0382 1.0633 1.0948 1.0363 1.0978 1.0983 1.1078 1.0982 1.1024 1.1002 1.0998 1.0989 1.1015 1.0916 1.0867 1.0957 1.0655 0.0012 0.0013 0.0029 0.0062 0.0060 0.0165 0.0185 0.0158 0.0237 0.0201 0.0325 0.0681 0.0797 0.0625 0.0416 0.0503 0.2328 0.1674 0.2478 0.1934 0.2537 0.3152 0.2522 0.1821 0.3310 0.3664 0.5761 0.6304 1.2474 1.0286 0.8079 0.6198 0.8488 0.4071 1.0408 0.4664 0.5130 0.4525 0.8433 0.7336 0.8690 1.0717 0.8419 1.2509 0.8510 0.7886 1.6555 1.5708 1.8693 1.7010 1.3437 1.3461 1.4869 1.4632 1.6030 1.5282 1.0893 1.0943 1.4160 1.2289 1.3018 2.1825 1.2191 1.0737 1.2820 2.9549 1.0645 1.2786 1.2234 1.3567 1.6150 1.6821 1.6993 1.5429 1.3825 2.3908 2.1453 5.0611 1.3712 1.3482 1.3075 1.3522 1.3639 1.3429 1.3739 1.3831 1.4633 1.4183 3.1267 10.3009 12.5591 10.1610 5.4371 5.4784 5.4753 5.4631 5.4922 5.3970 5.5703 5.7872 5.4913 5.8762 5.9011 5.9703 5.9566 6.0638 6.0968 6.1026 6.2072 6.2700 6.3225 6.3850 6.5249 7.8338 0.9934 0.1372 1.2829 0.0839 1.9515 0.2309 3.4955 0.7767 0.1925 0.0459 0.8468 2.7192 0.0050 0.8074 0.2830 0.1671 6.7029 4.5334 1.9088 6.2811 5.2243 6.2203 43.8600 71.1613 15.6806 7.0371 13.6898 3.6825 7.5907 26.8270 6.4255 10.3482 3.9489 6.3695 3.9421 1.7207 34.5104 3.5327 21.6501 53.2721 2.9307 4.0267 2.7808 33.0616 9.0438 3.7235 53.6827 3.5280 14.2369 43.0004 0.5051 0.0902 266.1200 65.5038 9.8878 35.6145 4.8059 149.6629 64.0808 1.5549 33.7295 191.6295 5.7450 0.0543 41.6679 121.1735 0.8399 6.5780 18.9240 2.5195 36.7123 0.4886 1.2723 12.4215 12.6924 19.2705 16.5142 32.9950 23.3747 18.2326 12.4008 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