Gaussian 09 GINC-KIMIK2032 CBGUSER 000098035 EM64L-G09RevD.01 21-Jun-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 164.11649999999997 0 1 AuxInfo=1/0/N:13,11,9,7,5,3,4,6,8,12,10,2,1/rA:37OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;s2s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28620.inp" -scrdir="/scratch/" chk=000098035.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 000098035 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 16 16 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 1 1 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 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 1.0078250 1.0078250 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 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 (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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 10 36 12 37 4 5 14 15 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 13 29 30 31 32 33 34 35 1.4269 0.972 1.4222 0.9723 1.5314 1.5303 1.0972 1.0971 1.5306 1.0972 1.0971 1.5314 1.0966 1.0967 1.5339 1.0957 1.0964 1.5305 1.0966 1.0967 1.534 1.0974 1.0962 1.5302 1.0972 1.0971 1.5273 1.0972 1.5209 1.0965 1.0965 1.0952 1.0954 1.0945 1.0944 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 4 4 4 5 5 14 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 1 1 1 8 8 12 9 9 9 13 13 29 2 2 2 10 10 31 11 11 11 33 33 34 1 2 3 3 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 36 37 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 8 12 28 12 28 28 13 29 30 29 30 30 10 31 32 31 32 32 33 34 35 34 35 35 107.7751 107.4829 113.4261 109.0118 108.9704 109.2939 109.1669 106.7557 113.4194 108.937 109.0196 109.2811 109.2087 106.7599 111.2123 109.3974 109.5624 109.7196 109.6623 107.199 111.1626 108.3766 109.709 110.5215 109.6204 107.3653 111.2019 109.7696 109.6109 109.398 109.5729 107.2003 111.9362 108.4391 109.5685 109.1571 110.1249 107.4964 113.3582 109.1857 109.3108 108.9414 109.0862 106.7456 109.7314 108.574 107.96 112.8933 108.903 108.657 113.5436 109.3036 109.3263 108.871 108.7448 106.8329 110.3453 108.6191 108.9499 110.9498 110.9356 106.9402 110.8762 110.3482 110.8684 108.176 108.2921 108.1833 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 36 36 37 37 37 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 1 1 1 8 8 8 28 28 28 9 9 9 29 29 29 30 30 30 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 12 12 12 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 12 28 10 31 32 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 1 12 28 1 12 28 1 12 28 13 29 30 13 29 30 13 29 30 2 31 32 2 31 32 2 31 32 33 34 35 33 34 35 33 34 35 -77.3063 158.8785 41.253 59.2805 -178.8943 -62.7418 -178.9917 59.0672 -57.0836 58.9919 -62.9492 -179.1 -57.1681 -179.1092 64.74 179.4894 -59.1529 58.0928 -58.6514 62.7063 179.9521 57.7754 179.1332 -63.6211 -179.2194 59.1317 -57.8096 -57.4703 -179.1192 63.9396 58.9779 -62.671 -179.6122 178.4429 57.2462 -60.2472 57.2737 -63.923 178.5837 -60.219 178.5843 61.091 -178.5719 -58.0949 58.961 -58.1826 62.2944 179.3503 59.9665 -179.5565 -62.5006 178.7017 57.0573 -59.3776 -59.8842 178.4714 62.0366 57.3695 -64.2749 179.2903 57.36 178.6113 -60.6147 -62.6982 58.553 179.327 179.5095 -59.2392 61.5348 -178.8994 59.3353 -57.2798 -57.1183 -178.8836 64.5012 59.0546 -62.7107 -179.3258 -177.0981 62.4649 -56.2547 60.9968 -59.4403 -178.1599 -59.9174 179.6456 60.926 60.2027 -179.9614 -60.1215 -177.7914 -57.9555 61.8844 -61.7407 58.0953 177.9352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 222 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 37 37 37 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= 8001 NPrTT= 39126 LenC2= 6584 LenP2D= 21086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.21D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00242 0.00294 0.00349 0.00353 0.00357 0.00361 0.00364 0.00368 0.00452 0.00489 0.00704 0.03414 0.03446 0.03448 0.03452 0.03457 0.03459 0.03492 0.03536 0.04199 0.04782 0.04792 0.04804 0.04806 0.04807 0.04811 0.04838 0.04875 0.05101 0.05300 0.05536 0.05615 0.05794 0.07679 0.08403 0.08447 0.08453 0.08456 0.08462 0.08468 0.08524 0.08610 0.11602 0.12245 0.12270 0.12287 0.12291 0.12295 0.12301 0.12352 0.12383 0.13942 0.15686 0.16000 0.16002 0.16046 0.16519 0.18700 0.20582 0.21662 0.21861 0.21902 0.21906 0.21910 0.21934 0.22003 0.22278 0.23449 0.28663 0.29150 0.29308 0.29352 0.29388 0.29410 0.29460 0.29873 0.30097 0.30812 0.33620 0.33984 0.33997 0.33998 0.34001 0.34003 0.34013 0.34042 0.34052 0.34057 0.34060 0.34065 0.34073 0.34085 0.34109 0.34142 0.34220 0.34275 0.34299 0.34306 0.34450 0.35541 0.40270 0.42174 0.52550 0.53031 RFO step: Lambda=-2.82926426D-08. 1 2 0.00101867 0.00000068 0.00000059 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 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 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 2.79479 1.87105 2.78108 1.87164 2.91960 2.92027 2.09811 2.09847 2.92057 2.09732 2.09730 2.92038 2.09792 2.09797 2.92127 2.10406 2.09804 2.92039 2.09826 2.09831 2.90873 2.09604 2.09439 2.92138 2.09820 2.09815 2.91040 2.11045 2.91792 2.09631 2.09632 2.08240 2.09439 2.09103 2.08938 2.09103 1.89749 1.89944 1.97759 1.90759 1.90783 1.90700 1.90582 1.85393 1.97829 1.90926 1.90907 1.90359 1.90599 1.85348 1.97786 1.90737 1.90694 1.90697 1.90698 1.85361 1.97208 1.88934 1.90886 1.92754 1.90837 1.85382 1.97891 1.90701 1.90708 1.90667 1.90635 1.85364 1.99142 1.91694 1.90920 1.89101 1.88306 1.86799 1.97807 1.90822 1.90841 1.90558 1.90592 1.85350 1.96075 1.82067 1.90524 1.96879 1.90341 1.90258 1.97243 1.90505 1.90456 1.91191 1.91204 1.85408 1.94859 1.83368 1.95241 1.92417 1.90446 1.89915 1.93692 1.94719 1.93678 1.88129 1.87748 1.88137 -0.79073 -2.92882 1.32288 1.21040 -2.98718 -0.92954 -3.13634 1.01843 -1.00497 1.01574 -1.11267 -3.13607 -1.00657 -3.13499 1.12480 -3.13927 -1.00817 1.01313 -1.00784 1.12326 -3.13862 1.01303 -3.13906 -1.11776 -3.13501 1.00767 -1.00499 -1.00343 3.13925 1.12659 1.01509 -1.12540 -3.13807 -3.13748 1.01455 -1.00667 1.01439 -1.11676 -3.13799 -1.00671 -3.13787 1.12410 -3.13205 -1.00512 1.04024 -1.01299 1.11393 -3.12389 1.02083 -3.13543 -1.09006 -3.14081 1.01231 -1.01017 -1.00946 -3.13953 1.12118 1.01116 -1.11890 -3.14138 1.24674 -2.98448 -0.86791 -0.89439 1.15757 -3.00905 -2.91108 -0.85912 1.25745 -3.13910 1.01204 -1.00722 -1.00755 -3.13961 1.12432 1.01206 -1.11999 -3.13925 -2.96382 1.28809 -0.79668 1.18656 -0.84471 -2.92949 -0.93047 -2.96175 1.23666 1.04430 -3.14058 -1.04227 -3.11068 -1.01237 1.08594 -1.08338 1.01493 3.11324 0.00009 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00007 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00009 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00005 -0.00007 0.00003 0.00001 0.00005 0.00004 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00003 0.00004 -0.00005 -0.00003 -0.00001 0.00005 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00002 0.00005 -0.00003 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00004 0.00000 0.00004 0.00010 -0.00008 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00021 0.00017 0.00020 -0.00021 -0.00020 -0.00032 0.00012 0.00010 0.00008 0.00011 0.00008 0.00007 0.00008 0.00006 0.00004 0.00008 0.00007 0.00012 0.00009 0.00009 0.00013 0.00011 0.00011 0.00015 -0.00011 -0.00003 -0.00006 -0.00009 -0.00002 -0.00004 -0.00008 -0.00001 -0.00003 0.00036 0.00036 0.00033 0.00035 0.00035 0.00032 0.00032 0.00032 0.00029 0.00017 0.00014 0.00010 0.00004 0.00002 -0.00003 0.00013 0.00010 0.00006 0.00016 0.00017 0.00018 0.00015 0.00016 0.00017 0.00021 0.00022 0.00022 0.00001 0.00008 0.00003 0.00006 0.00013 0.00008 0.00003 0.00011 0.00005 0.00020 0.00020 0.00019 0.00017 0.00017 0.00016 0.00019 0.00019 0.00018 -0.00030 -0.00026 -0.00025 -0.00036 -0.00032 -0.00031 -0.00032 -0.00028 -0.00027 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00035 0.00001 0.00014 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00013 -0.00006 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00014 -0.00013 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00003 -0.00005 -0.00002 0.00001 0.00005 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00006 0.00000 -0.00012 -0.00008 0.00011 0.00004 0.00003 -0.00003 0.00002 -0.00001 -0.00002 0.00001 -0.00018 0.00015 -0.00017 0.00006 0.00012 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00008 -0.00017 -0.00006 0.00015 0.00016 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00036 -0.00043 -0.00044 -0.00151 -0.00148 -0.00162 0.00026 0.00023 0.00025 0.00022 0.00019 0.00022 0.00022 0.00019 0.00021 0.00072 0.00072 0.00075 0.00074 0.00075 0.00077 0.00076 0.00076 0.00079 -0.00016 -0.00018 -0.00020 -0.00017 -0.00018 -0.00020 -0.00015 -0.00017 -0.00018 0.00106 0.00108 0.00104 0.00106 0.00108 0.00104 0.00103 0.00104 0.00101 0.00011 0.00004 0.00002 0.00009 0.00002 0.00000 0.00014 0.00007 0.00004 0.00061 0.00062 0.00061 0.00059 0.00060 0.00059 0.00063 0.00065 0.00064 -0.00014 -0.00003 0.00010 -0.00012 -0.00001 0.00013 -0.00018 -0.00006 0.00007 0.00013 0.00015 0.00013 0.00011 0.00012 0.00011 0.00010 0.00012 0.00010 0.00010 0.00027 0.00009 0.00019 0.00035 0.00017 -0.00001 0.00015 -0.00003 0.00010 0.00009 0.00008 0.00009 0.00007 0.00006 0.00009 0.00007 0.00006 2.79514 1.87106 2.78122 1.87163 2.91961 2.92028 2.09811 2.09846 2.92056 2.09732 2.09729 2.92039 2.09790 2.09795 2.92131 2.10403 2.09804 2.92039 2.09824 2.09830 2.90871 2.09601 2.09439 2.92138 2.09819 2.09813 2.91027 2.11040 2.91791 2.09630 2.09630 2.08238 2.09438 2.09102 2.08938 2.09102 1.89735 1.89932 1.97760 1.90759 1.90781 1.90702 1.90580 1.85395 1.97831 1.90924 1.90905 1.90362 1.90598 1.85348 1.97784 1.90737 1.90692 1.90698 1.90698 1.85363 1.97203 1.88932 1.90887 1.92759 1.90837 1.85383 1.97888 1.90700 1.90708 1.90668 1.90636 1.85367 1.99148 1.91694 1.90908 1.89093 1.88317 1.86803 1.97810 1.90819 1.90843 1.90557 1.90590 1.85352 1.96057 1.82082 1.90507 1.96886 1.90353 1.90258 1.97245 1.90504 1.90457 1.91190 1.91203 1.85409 1.94850 1.83351 1.95235 1.92432 1.90462 1.89914 1.93694 1.94717 1.93679 1.88128 1.87748 1.88137 -0.79109 -2.92925 1.32244 1.20889 -2.98865 -0.93116 -3.13607 1.01866 -1.00472 1.01597 -1.11248 -3.13586 -1.00635 -3.13480 1.12501 -3.13855 -1.00745 1.01388 -1.00709 1.12401 -3.13785 1.01379 -3.13830 -1.11697 -3.13518 1.00749 -1.00518 -1.00360 3.13907 1.12639 1.01494 -1.12558 -3.13825 -3.13642 1.01563 -1.00563 1.01546 -1.11569 -3.13694 -1.00569 -3.13683 1.12510 -3.13194 -1.00508 1.04026 -1.01291 1.11395 -3.12389 1.02097 -3.13536 -1.09002 -3.14020 1.01293 -1.00955 -1.00887 -3.13893 1.12177 1.01180 -1.11825 -3.14074 1.24660 -2.98450 -0.86781 -0.89451 1.15757 -3.00892 -2.91126 -0.85918 1.25752 -3.13896 1.01218 -1.00709 -1.00745 -3.13949 1.12443 1.01216 -1.11988 -3.13915 -2.96371 1.28836 -0.79660 1.18675 -0.84436 -2.92932 -0.93048 -2.96160 1.23663 1.04440 -3.14049 -1.04219 -3.11059 -1.01230 1.08600 -1.08329 1.01500 3.11330 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000008 0.004506 0.001019 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.118331e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 10 36 12 37 4 5 14 15 6 16 17 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 13 29 30 31 32 33 34 35 1.4789 0.9901 1.4717 0.9904 1.545 1.5453 1.1103 1.1105 1.5455 1.1099 1.1098 1.5454 1.1102 1.1102 1.5459 1.1134 1.1102 1.5454 1.1104 1.1104 1.5392 1.1092 1.1083 1.5459 1.1103 1.1103 1.5401 1.1168 1.5441 1.1093 1.1093 1.102 1.1083 1.1065 1.1057 1.1065 -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 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 10 12 4 4 4 5 5 14 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 1 1 1 8 8 12 9 9 9 13 13 29 2 2 2 10 10 31 11 11 11 33 33 34 1 2 3 3 3 3 3 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 36 37 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 8 12 28 12 28 28 13 29 30 29 30 30 10 31 32 31 32 32 33 34 35 34 35 35 108.7184 108.8301 113.3073 109.2968 109.3106 109.2632 109.1957 106.2225 113.348 109.3926 109.3815 109.0675 109.2052 106.1965 113.3229 109.2841 109.2596 109.2616 109.2619 106.2038 112.9918 108.2512 109.3696 110.4398 109.3415 106.2159 113.3832 109.2634 109.2678 109.244 109.226 106.2058 114.1002 109.8326 109.389 108.3468 107.8916 107.0282 113.3349 109.3332 109.3439 109.1817 109.2011 106.1978 112.3426 104.3165 109.1623 112.8036 109.0575 109.0095 113.012 109.1513 109.1233 109.5443 109.5519 106.2307 111.6457 105.0621 111.8647 110.2471 109.1175 108.8135 110.9774 111.5657 110.9694 107.79 107.5715 107.7946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 36 36 37 37 37 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 1 1 1 8 8 8 28 28 28 9 9 9 29 29 29 30 30 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 10 10 10 12 12 12 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 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 8 12 28 10 31 32 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 1 12 28 1 12 28 1 12 28 13 29 30 13 29 30 13 29 30 2 31 32 2 31 32 2 31 32 33 34 35 33 34 35 33 34 -45.3053 -167.8087 75.7956 69.3509 -171.1528 -53.2588 -179.6988 58.3519 -57.5804 58.1979 -63.7514 -179.6838 -57.6721 -179.6215 64.4462 -179.8668 -57.764 58.048 -57.7447 64.358 -179.8299 58.0425 -179.8547 -64.0427 -179.6231 57.7355 -57.5816 -57.4926 179.866 64.5489 58.1604 -64.481 -179.798 -179.7643 58.1294 -57.678 58.1204 -63.9858 -179.7933 -57.6804 -179.7866 64.4059 -179.4532 -57.5894 59.6014 -58.0403 63.8235 -178.9857 58.4895 -179.6467 -62.4559 -179.955 58.0011 -57.8783 -57.838 -179.8819 64.2388 57.9355 -64.1085 -179.9878 71.4332 -170.9978 -49.7278 -51.2449 66.324 -172.4059 -166.7926 -49.2237 72.0463 -179.8569 57.9854 -57.7096 -57.7286 -179.8863 64.4188 57.9869 -64.1708 -179.8658 -169.8141 73.8023 -45.6466 67.985 -48.3985 -167.8475 -53.3123 -169.6958 70.8552 59.8337 -179.942 -59.7174 -178.2289 -58.0047 62.2199 -62.0732 58.1511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 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2.819489 5.289998 2.180737 6.694356 1.108305 7.834359 2.155405 9.212862 2.702933 10.391590 4.441592 4.792220 2.583855 3.151040 5.170300 5.476255 3.108820 2.526417 6.813105 7.046099 1.782863 0.000000 9.532186 10.639517 4.254403 5.284609 2.813724 6.690961 2.181102 7.822903 1.110320 9.207118 2.179600 10.376988 2.801800 4.788676 4.443492 5.471832 5.165476 3.139759 2.583767 6.792203 7.044751 3.096271 2.535696 7.747526 7.963141 0.000000 9.778515 10.371474 4.256376 5.284613 2.812922 6.694534 2.181219 7.822740 1.110291 9.212069 2.179830 10.340815 2.804124 4.450915 4.788711 5.173115 5.459472 2.586644 3.132835 7.027246 6.823630 2.536981 3.096204 7.944232 7.756927 1.775762 0.000000 2.125754 2.691980 5.231219 4.219925 6.651426 2.758005 7.776027 2.176940 9.166860 1.116804 10.340177 2.177090 11.706543 5.121764 5.384195 4.441713 4.749393 6.798970 6.998928 3.060587 2.538287 7.703862 7.876979 3.082519 2.564674 9.422786 9.278240 0.000000 10.803434 11.841655 5.282047 6.688655 4.251950 7.826253 2.809903 9.202239 2.178463 10.398269 1.109319 11.712653 2.181940 5.163293 5.461607 6.815380 7.040397 4.444404 4.785612 7.931494 7.747926 2.580710 3.133798 9.466130 9.297001 3.093518 2.532943 10.284213 0.000000 10.578107 12.074520 5.277693 6.686271 4.250512 7.820368 2.807305 9.199830 2.178102 10.391036 1.109322 11.741958 2.182041 5.453915 5.158602 7.042655 6.813052 4.785919 4.444381 7.721056 7.940193 3.128998 2.578406 9.299469 9.467335 2.533942 3.093416 10.411672 1.774571 0.000000 2.743548 2.055002 6.660643 5.214162 7.760969 4.239038 9.169808 2.734002 10.326563 2.181959 11.711638 1.101960 12.892527 6.983454 6.871842 5.281369 5.137010 7.808116 7.710365 4.578192 4.729130 9.406975 9.323670 2.577700 2.873272 10.289906 10.364611 3.090996 11.895888 11.828521 0.000000 2.489873 2.146871 7.332827 6.060155 8.634412 4.753994 9.913262 3.501911 11.213476 2.172177 12.495121 1.108303 13.788074 7.447742 7.441692 6.217377 6.216518 8.749055 8.744898 4.940163 4.926012 9.999251 9.992313 3.764235 3.763864 11.299662 11.305231 2.573895 12.561409 12.553601 1.797322 0.000000 12.092083 13.199636 6.723400 7.861621 5.318685 9.240314 4.283900 10.419341 2.844201 11.786835 2.198176 12.977854 1.106527 7.073710 6.841422 7.992927 7.781523 5.501976 5.199814 9.305956 9.500347 4.814676 4.471095 10.363580 10.529750 2.616057 3.167591 11.944758 3.108343 2.547844 12.903759 13.896945 0.000000 12.862291 13.972810 7.361835 8.671911 6.100036 9.943224 4.781499 11.244912 3.540536 12.530677 2.204936 13.801196 1.105653 7.464878 7.463268 8.796147 8.789576 6.268993 6.265800 9.999313 10.021458 4.938780 4.938352 11.340894 11.347366 3.818976 3.820268 12.539586 2.530000 2.531041 13.854867 14.685141 1.787306 0.000000 12.289644 12.984051 6.725629 7.862182 5.318398 9.244018 4.284638 10.419984 2.843172 11.791883 2.198075 12.949669 1.106528 6.849735 7.073116 7.790522 7.980937 5.204062 5.494480 9.481206 9.338091 4.474958 4.814229 10.512703 10.374306 3.162651 2.617429 11.831899 2.548568 3.108373 12.964290 13.902609 1.785523 1.787358 0.000000 0.990118 4.476754 4.954831 4.110001 6.360670 2.761214 7.402631 2.588691 8.795779 2.026685 9.918383 3.253241 11.291286 5.227567 4.639709 4.845223 4.213143 6.861540 6.425015 2.162934 3.215235 7.590295 7.193777 2.762435 3.643681 8.842295 9.167510 2.487266 10.057842 9.759373 3.566816 3.460746 11.362488 12.097846 11.620276 0.000000 3.964474 0.990428 7.030325 5.788957 8.233128 4.673819 9.505629 3.547403 10.743757 2.747464 12.027618 2.021809 13.276589 6.903042 7.451250 5.563528 6.235473 8.080680 8.554740 5.304917 4.480663 9.411476 9.818676 4.230094 3.154438 10.993727 10.631041 2.536412 11.951014 12.271931 2.880844 2.375126 13.518999 14.178176 13.225082 4.693188 0.000000 2.8973850 0.1382304 0.1345611 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= 166 167 167 167 167 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 8001 NPrTT= 39126 LenC2= 6524 LenP2D= 20868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.24D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 165 165 167 167 167 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -582.804938996220 -582.922402015976 -0.117463019755 -583.198578909026 -0.276176893050 -583.205565364248 -0.006986455221 -583.208938735063 -0.003373370816 -583.208946518747 -0.000007783684 -583.208949889504 -0.000003370757 -583.209116038671 -0.000166149166 -583.209116079864 -0.000000041194 -583.209116176483 -0.000000096619 -583.209116187972 -0.000000011489 -583.209116188900 -0.000000000928 -583.209116188938 -0.000000000037 -583.209116189 13 5.809545199737e+02 -2.927587391803e+03 9.790117929592e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889738. IVT= 115812 IEndB= 115812 NGot= 939524096 MDV= 812501939 LenX= 812501939 LenY= 812469814 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.75213856e-01 -3.73973017e-01 -9.70595571e-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 8 8 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 1 1 -0.014795436 -0.020701903 0.017317546 -0.000182628 0.029551565 0.007088429 -0.003873385 0.003431050 0.002967886 0.002994405 -0.002716679 -0.003293504 -0.002799578 -0.007811859 -0.005770837 0.000071801 0.007130865 0.003767278 0.002506043 0.008261219 0.005092740 0.000544540 -0.002622355 -0.003863857 0.003295412 -0.004312438 -0.002027990 0.005574425 0.016456657 0.002165897 -0.002195348 -0.000704987 -0.000538946 -0.002354515 -0.019929540 0.007012157 0.002902801 0.000491902 0.000133708 0.000587300 -0.001086697 -0.008115588 0.000476020 -0.008142797 0.001915706 -0.000571874 0.007869811 -0.001796538 -0.000686791 0.001162641 0.007792453 0.000506481 0.007885651 -0.001878892 0.000264194 0.001147712 0.007803306 -0.000348361 -0.007962866 0.003320116 0.000779808 -0.000813449 -0.009569331 -0.000512445 -0.001358727 -0.007970087 -0.000120670 -0.007720018 0.002094348 -0.002170442 0.000766739 0.006833428 -0.001129216 0.006607154 -0.001861820 -0.000202287 0.001562142 0.008127630 -0.000271410 0.007856619 -0.002210643 -0.001118295 0.005145869 -0.014570216 -0.000935813 -0.001981960 -0.008149623 -0.001259291 -0.008136261 0.001668921 0.002633020 0.003656489 0.004364122 -0.005430206 -0.011322474 -0.001318655 0.001162723 0.001386511 0.007432750 0.007407699 -0.001984835 -0.001199227 0.001390556 0.007377946 -0.001821888 0.009064976 -0.011802752 -0.004392742 -0.001204211 0.003364053 -0.016548038 0.029551565 0.006872579 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -583.220740156979 -583.220760693332 -0.000020536352 -583.220760225170 0.000000468161 -583.220760892655 -0.000000667485 -583.220760893966 -0.000000001311 -583.220760894577 -0.000000000611 -583.220760894606 -0.000000000029 -583.220760894602 0.000000000004 -583.220760895 8 5.801041527609e+02 -2.900812083846e+03 9.661492147460e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889738. IVT= 115812 IEndB= 115812 NGot= 939524096 MDV= 812501939 LenX= 812501939 LenY= 812469814 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= 15931 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 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 -18.759608 -18.757187 -9.949124 -9.937358 -9.898617 -9.891985 -9.891625 -9.888979 -9.886702 -9.886667 -9.885478 -9.884399 -9.878153 -0.929824 -0.919194 -0.734510 -0.718996 -0.696644 -0.671100 -0.640213 -0.602217 -0.563076 -0.534520 -0.522118 -0.512626 -0.508434 -0.459997 -0.433416 -0.427584 -0.414966 -0.403746 -0.394356 -0.384226 -0.376441 -0.363259 -0.359190 -0.345703 -0.340058 -0.329159 -0.319528 -0.306009 -0.301639 -0.297546 -0.286242 -0.284292 -0.280939 -0.277261 -0.275793 -0.272664 -0.271208 -0.257827 -0.219286 -0.216661 0.023333 0.050716 0.080161 0.085506 0.090444 0.101227 0.108364 0.110047 0.117127 0.121481 0.131691 0.139335 0.141772 0.147025 0.150502 0.154347 0.159907 0.168882 0.170520 0.175895 0.179995 0.185014 0.188286 0.193579 0.196236 0.198423 0.206580 0.210962 0.218843 0.221020 0.233686 0.237935 0.241994 0.252139 0.257553 0.267948 0.276467 0.279967 0.294717 0.302163 0.304563 0.308286 0.317240 0.322525 0.332560 0.339748 0.349144 0.360512 0.366648 0.379194 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 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 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13236 0.85947 0.94478 0.91934 1.11818 1.02573 1.28959 0.36795 0.29685 0.50394 1.13237 0.85949 0.94807 0.90638 1.34665 1.08054 1.00432 0.54635 0.38841 0.22703 1.17431 0.81421 0.72347 0.61916 0.85955 0.89169 0.90024 0.05030 0.16856 0.18271 1.17431 0.81421 0.72348 0.62149 0.85616 0.89329 0.90257 0.04369 0.16677 0.18562 1.17431 0.81421 0.72356 0.61907 0.85855 0.89248 0.90032 0.04852 0.16825 0.18337 1.17431 0.81420 0.72274 0.62416 0.86399 0.88452 0.90209 0.05556 0.14781 0.17358 1.17431 0.81422 0.72386 0.61793 0.85949 0.89198 0.89959 0.04690 0.16599 0.17864 1.17428 0.81420 0.72378 0.61826 0.85384 0.90758 0.90743 0.03741 0.19251 0.18499 1.17432 0.81423 0.72487 0.61199 0.85836 0.89166 0.89925 0.03967 0.16343 0.17575 1.17450 0.81404 0.74641 0.54342 0.90524 0.73053 0.89237 0.05974 0.04703 0.14722 1.17431 0.81428 0.72449 0.60704 0.85289 0.89412 0.90161 0.04825 0.16372 0.17580 1.17442 0.81417 0.74538 0.62207 0.91813 0.76852 0.89408 0.15699 0.09085 0.18847 1.17426 0.81436 0.72496 0.68426 0.88414 0.90521 0.90923 0.16932 0.21108 0.21941 0.51380 0.29226 0.51386 0.29395 0.51328 0.28880 0.51352 0.28815 0.51369 0.29246 0.51374 0.29270 0.51511 0.32403 0.51334 0.28659 0.51367 0.29651 0.51366 0.29691 0.51033 0.27505 0.50813 0.27365 0.51352 0.29837 0.51352 0.29814 0.51582 0.30465 0.51419 0.29101 0.51419 0.29113 0.51568 0.26029 0.51312 0.26623 0.51093 0.27922 0.51139 0.27330 0.51093 0.27922 0.48940 0.17624 0.49099 0.17503 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 O O 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 H H -0.458198 -0.439624 -0.384193 -0.381582 -0.382644 -0.362971 -0.372906 -0.414294 -0.353543 -0.060508 -0.356512 -0.373091 -0.696230 0.193940 0.192191 0.197919 0.198332 0.193851 0.193559 0.160858 0.200073 0.189820 0.189425 0.214612 0.218213 0.188115 0.188332 0.179530 0.194805 0.194682 0.224030 0.220650 0.209856 0.215304 0.209856 0.334360 0.333982 0.00000 7.78597325e-01 -3.38530881e-01 -5.74327559e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9790 -0.8605 -1.4598 2.6053 -99.1674 -89.1167 -80.0196 2.0503 8.5452 -1.0328 -9.7328 0.3179 9.4149 2.0503 8.5452 -1.0328 28.9835 -14.0062 -0.1804 24.3264 -10.6335 -50.9570 -32.4302 6.1165 0.4491 -1.0200 -10300.0906 -427.4944 -197.6789 -4.6018 233.2297 37.2942 -1.8025 5.9425 -0.3898 -1935.2136 -1543.7790 -106.2433 -18.8758 -2.0938 -43.2999 0 -583.2207609 3.44E-9 1.717E-5 -7.2361214,0.2363588,6.9997626,1.5243611,6.3531493,-0.767848 C01 [X(C11H24O2)] 0.7785973 -0.3385309 -0.5743276 @ 0.000018231 -0.000087787 0.000022035 -0.000012021 0.000032937 -0.000006671 0.000002216 -0.000003412 -0.000006458 -0.000009537 0.000004159 0.000003255 0.000000340 0.000014163 0.000012999 0.000009994 -0.000023578 -0.000006131 0.000002046 -0.000012989 -0.000014055 -0.000019051 0.000002946 0.000015579 0.000000386 0.000002815 0.000003089 -0.000028337 0.000106626 -0.000040535 -0.000001022 0.000003305 -0.000003021 0.000034835 -0.000048530 -0.000000039 -0.000000828 0.000003163 0.000003030 -0.000000428 0.000007145 0.000000876 -0.000000310 0.000004831 -0.000005045 0.000004335 -0.000002125 0.000007536 0.000000215 -0.000009425 -0.000001584 -0.000002420 -0.000005548 0.000005434 0.000002467 -0.000009628 -0.000004456 0.000001754 0.000010587 -0.000011765 -0.000001435 0.000010360 0.000002121 0.000001040 0.000012247 0.000003789 -0.000002594 0.000007553 -0.000007971 -0.000000986 -0.000013215 -0.000003767 0.000010542 -0.000005947 0.000005851 0.000000450 -0.000009744 -0.000003305 -0.000000405 -0.000002034 0.000007610 -0.000006015 -0.000003908 0.000015894 0.000000545 0.000010832 -0.000000044 0.000001637 0.000005057 -0.000009326 -0.000008119 -0.000004621 0.000000638 -0.000007707 0.000007866 0.000008773 0.000001809 -0.000006138 -0.000003011 -0.000001273 0.000003006 -0.000002318 0.000000563 -0.000000884 0.000007331 -0.000000834 -0.000004014 -0.000014235 0.000009919 0.000003932 0.000017897 164.11649999999997 AuxInfo=1/0/N:13,11,9,7,5,3,4,6,8,12,10,2,1/rA:37OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;s2s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000098035 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C11H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:13,11,9,7,5,3,4,6,8,12,10,2,1/rA:37OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;s2s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2886.inp" -scrdir="/scratch/" chk=000098035-Freq.chk nprocshared=4 mem=3GB #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 000098035 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 16 16 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 1 1 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 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 1.0078250 1.0078250 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 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 (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| 0.000140 0.000028 0.033309 0.009646 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.227943e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 771.3379461708 178 408 178 53 53 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 37 37 37 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 0 164.11649999999997 AuxInfo=1/0/N:13,11,9,7,5,3,4,6,8,12,10,2,1/rA:37OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;s2s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.712059 0.000000 5.602160 6.814616 0.000000 4.565148 5.448545 1.544984 0.000000 6.983315 7.943279 1.545340 2.581543 0.000000 3.178162 4.439713 2.582278 1.545498 3.965114 0.000000 8.123529 9.301125 2.582121 3.964702 1.545400 5.164397 0.000000 2.507439 3.099888 3.962421 2.577727 5.159261 1.545870 6.507270 0.000000 9.488917 10.482100 3.965808 5.164610 2.583067 6.511681 1.545403 7.742326 0.000000 1.478942 2.491974 5.171000 3.964067 6.512474 2.588856 7.753067 1.539233 9.081025 0.000000 10.673909 11.830296 5.164912 6.511430 3.966478 7.747184 2.582794 9.074130 1.545929 10.335834 0.000000 2.384472 1.471682 6.490785 5.138222 7.718190 3.952567 9.053808 2.564911 10.300528 1.540119 11.626253 0.000000 12.021607 13.032268 6.506984 7.741511 5.159971 9.073234 3.961538 10.319223 2.576906 11.650197 1.544095 12.877013 0.000000 5.845496 6.839357 1.110275 2.180231 2.180107 2.813695 2.809401 4.251794 4.253664 5.297172 5.281960 6.647818 6.687250 0.000000 5.427967 7.239873 1.110462 2.180549 2.179371 2.809874 2.810742 4.253310 4.251689 5.291827 5.281765 6.705328 6.684324 1.776151 0.000000 5.130004 5.220949 2.181161 1.109856 2.815371 2.177395 4.255994 2.798317 5.288805 4.243320 6.695481 5.207834 7.827074 2.534551 3.096794 0.000000 4.656879 5.739537 2.181006 1.109842 2.809160 2.179172 4.253187 2.805735 5.281347 4.243597 6.690719 5.286479 7.818671 3.096391 2.539397 1.775018 0.000000 7.367975 7.792388 2.180302 2.809280 1.110172 4.253830 2.180063 5.274943 2.813473 6.689508 4.255363 7.767776 5.279874 2.537031 3.095302 2.586473 3.128615 0.000000 7.041739 8.147669 2.180002 2.811125 1.110197 4.251776 2.180085 5.277565 2.810047 6.686032 4.253571 7.818371 5.275397 3.095551 2.533618 3.141689 2.581710 1.775639 0.000000 2.879215 5.085492 2.794881 2.169361 4.234494 1.113423 5.264173 2.198089 6.670520 2.842698 7.806704 4.313978 9.181781 3.126199 2.562473 3.087043 2.523109 4.772366 4.423508 0.000000 3.581860 4.478773 2.810145 2.181596 4.254803 1.110235 5.282474 2.181557 6.693014 2.827592 7.826992 4.203572 9.205571 2.584651 3.128944 2.536644 3.095793 4.451635 4.787879 1.778411 0.000000 8.295072 9.318708 2.812462 4.252994 2.180220 5.285074 1.110352 6.687783 2.179971 7.838699 2.810478 9.167323 4.250635 2.582590 3.137683 4.446273 4.787815 2.534259 3.095686 5.449666 5.167236 0.000000 8.002741 9.615346 2.809009 4.252123 2.180297 5.279997 1.110380 6.687182 2.179758 7.832295 2.810970 9.207357 4.249358 3.129019 2.580200 4.789541 4.448513 3.095726 2.537215 5.142665 5.455637 1.775954 0.000000 2.679902 3.577979 4.257465 2.810954 5.281292 2.187111 6.692732 1.109178 7.825102 2.162016 9.209035 2.846088 10.381625 4.792236 4.457815 3.121256 2.582083 5.453067 5.163771 2.560770 3.100919 7.045351 6.821790 0.000000 3.428674 2.677465 4.256229 2.819490 5.289999 2.180737 6.694356 1.108305 7.834359 2.155404 9.212862 2.702933 10.391591 4.441592 4.792220 2.583856 3.151040 5.170300 5.476255 3.108820 2.526417 6.813106 7.046099 1.782863 0.000000 9.532186 10.639518 4.254403 5.284609 2.813724 6.690961 2.181102 7.822903 1.110319 9.207118 2.179599 10.376988 2.801800 4.788676 4.443493 5.471832 5.165477 3.139759 2.583767 6.792204 7.044751 3.096270 2.535696 7.747526 7.963141 0.000000 9.778515 10.371474 4.256376 5.284613 2.812922 6.694534 2.181219 7.822741 1.110290 9.212069 2.179830 10.340815 2.804124 4.450916 4.788711 5.173115 5.459472 2.586644 3.132835 7.027246 6.823630 2.536980 3.096203 7.944232 7.756927 1.775762 0.000000 2.125755 2.691980 5.231219 4.219925 6.651426 2.758005 7.776027 2.176940 9.166860 1.116804 10.340176 2.177091 11.706543 5.121763 5.384194 4.441713 4.749393 6.798970 6.998928 3.060586 2.538287 7.703861 7.876979 3.082519 2.564674 9.422786 9.278239 0.000000 10.803434 11.841655 5.282046 6.688654 4.251949 7.826252 2.809903 9.202239 2.178463 10.398268 1.109320 11.712652 2.181941 5.163292 5.461606 6.815380 7.040397 4.444403 4.785612 7.931494 7.747926 2.580709 3.133799 9.466130 9.297001 3.093517 2.532942 10.284212 0.000000 10.578107 12.074520 5.277693 6.686270 4.250511 7.820367 2.807305 9.199830 2.178102 10.391036 1.109322 11.741958 2.182041 5.453915 5.158602 7.042655 6.813052 4.785919 4.444381 7.721056 7.940193 3.128998 2.578406 9.299468 9.467335 2.533941 3.093415 10.411671 1.774571 0.000000 2.743548 2.055001 6.660643 5.214162 7.760969 4.239038 9.169808 2.734002 10.326563 2.181959 11.711637 1.101960 12.892527 6.983454 6.871842 5.281369 5.137010 7.808116 7.710365 4.578192 4.729129 9.406974 9.323669 2.577700 2.873272 10.289906 10.364611 3.090997 11.895887 11.828521 0.000000 2.489873 2.146871 7.332827 6.060155 8.634412 4.753993 9.913262 3.501910 11.213476 2.172177 12.495120 1.108303 13.788074 7.447741 7.441692 6.217376 6.216518 8.749054 8.744898 4.940162 4.926011 9.999250 9.992313 3.764235 3.763863 11.299662 11.305231 2.573895 12.561408 12.553601 1.797322 0.000000 12.092083 13.199637 6.723400 7.861621 5.318685 9.240313 4.283900 10.419341 2.844201 11.786835 2.198175 12.977854 1.106527 7.073710 6.841421 7.992927 7.781522 5.501976 5.199814 9.305956 9.500347 4.814675 4.471094 10.363580 10.529751 2.616057 3.167591 11.944758 3.108343 2.547844 12.903759 13.896944 0.000000 12.862291 13.972810 7.361834 8.671911 6.100035 9.943224 4.781499 11.244912 3.540535 12.530677 2.204936 13.801195 1.105652 7.464878 7.463267 8.796147 8.789576 6.268993 6.265799 9.999313 10.021458 4.938780 4.938352 11.340894 11.347366 3.818975 3.820267 12.539586 2.530000 2.531040 13.854867 14.685140 1.787306 0.000000 12.289644 12.984051 6.725629 7.862182 5.318397 9.244017 4.284637 10.419984 2.843171 11.791883 2.198074 12.949668 1.106528 6.849735 7.073116 7.790521 7.980937 5.204061 5.494479 9.481206 9.338090 4.474957 4.814229 10.512703 10.374306 3.162650 2.617429 11.831898 2.548568 3.108372 12.964289 13.902608 1.785523 1.787358 0.000000 0.990119 4.476754 4.954831 4.110001 6.360670 2.761214 7.402630 2.588691 8.795780 2.026686 9.918383 3.253242 11.291286 5.227567 4.639708 4.845222 4.213142 6.861540 6.425015 2.162933 3.215236 7.590295 7.193776 2.762435 3.643681 8.842296 9.167510 2.487266 10.057841 9.759373 3.566816 3.460746 11.362488 12.097845 11.620275 0.000000 3.964474 0.990428 7.030325 5.788958 8.233129 4.673820 9.505629 3.547403 10.743758 2.747464 12.027618 2.021808 13.276590 6.903042 7.451251 5.563528 6.235473 8.080681 8.554741 5.304917 4.480663 9.411476 9.818676 4.230094 3.154438 10.993727 10.631042 2.536412 11.951014 12.271931 2.880843 2.375125 13.519000 14.178176 13.225082 4.693188 0.000000 C11H24O2 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 0 164.11649999999997 AuxInfo=1/0/N:13,11,9,7,5,3,4,6,8,12,10,2,1/rA:37OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s1s8;s9;s2s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.8973851 0.1382304 0.1345611 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= 8001 NPrTT= 39126 LenC2= 6524 LenP2D= 20868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.24D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 168 168 168 168 168 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -582.845375797479 -582.948761197040 -0.103385399561 -583.207747390405 -0.258986193365 -583.216088731002 -0.008341340597 -583.220943838370 -0.004855107368 -583.220954078243 -0.000010239873 -583.220957983680 -0.000003905437 -583.220809767348 0.000148216332 -583.220809715153 0.000000052195 -583.220809859959 -0.000000144806 -583.220809862921 -0.000000002962 -583.220809864184 -0.000000001262 -583.220809864187 -0.000000000004 -583.220809864 13 5.801040009078e+02 -2.900811861602e+03 9.661491046593e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890042. IVT= 116116 IEndB= 116116 NGot= 402653184 MDV= 275630723 LenX= 275630723 LenY= 275598598 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= 15931 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129784694. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 6.62D-15 1.00D-09 XBig12= 1.03D+02 2.03D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 6.62D-15 1.00D-09 XBig12= 6.08D+00 3.66D-01. 111 vectors produced by pass 2 Test12= 6.62D-15 1.00D-09 XBig12= 1.29D-02 1.48D-02. 109 vectors produced by pass 3 Test12= 6.62D-15 1.00D-09 XBig12= 1.66D-06 1.01D-04. 41 vectors produced by pass 4 Test12= 6.62D-15 1.00D-09 XBig12= 5.13D-11 9.89D-07. 3 vectors produced by pass 5 Test12= 6.62D-15 1.00D-09 XBig12= 3.72D-15 6.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.05D-15 Solved reduced A of dimension 486 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.564 0.409 112.705 -0.633 -0.084 107.910 188.923 0.283 192.942 -0.106 -5.147 184.711 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1331.400S 2017-06-21T17:22:57.000+02:00 -18.75960 -18.75719 -9.94913 -9.93736 -9.89862 -9.89198 -9.89163 -9.88898 -9.88670 -9.88667 -9.88548 -9.88440 -9.87815 -0.92982 -0.91919 -0.73451 -0.71900 -0.69665 -0.67110 -0.64021 -0.60222 -0.56308 -0.53452 -0.52212 -0.51263 -0.50844 -0.46000 -0.43342 -0.42758 -0.41497 -0.40375 -0.39436 -0.38423 -0.37644 -0.36326 -0.35919 -0.34571 -0.34006 -0.32916 -0.31953 -0.30601 -0.30164 -0.29755 -0.28624 -0.28429 -0.28094 -0.27726 -0.27579 -0.27266 -0.27121 -0.25783 -0.21929 -0.21666 0.02333 0.05072 0.08016 0.08550 0.09044 0.10122 0.10836 0.11004 0.11712 0.12148 0.13169 0.13933 0.14177 0.14702 0.15050 0.15434 0.15990 0.16888 0.17052 0.17589 0.17999 0.18501 0.18828 0.19358 0.19624 0.19842 0.20658 0.21096 0.21884 0.22102 0.23368 0.23793 0.24199 0.25214 0.25755 0.26794 0.27646 0.27997 0.29471 0.30215 0.30456 0.30828 0.31724 0.32252 0.33256 0.33975 0.34914 0.36051 0.36665 0.37919 0.38357 0.39154 0.39530 0.41309 0.42111 0.42836 0.45461 0.46540 0.47207 0.47910 0.49482 0.50643 0.52039 0.52653 0.54952 0.55316 0.57789 0.61209 0.64605 0.68243 0.74249 0.74958 0.78820 0.82116 0.84218 0.85005 0.86834 0.89083 0.91100 0.92449 0.94899 0.95864 0.97226 0.97712 0.98831 0.99652 1.00641 1.01673 1.02503 1.03278 1.04960 1.08486 1.08739 1.11213 1.12451 1.13468 1.13877 1.15581 1.16191 1.17433 1.18034 1.18583 1.20077 1.21036 1.23500 1.29232 1.31185 1.37466 1.45945 1.54935 1.61289 1.68481 22.45728 22.51426 22.55673 22.58607 22.60332 22.62479 22.64825 22.66643 22.67997 22.68736 22.69160 41.46947 41.50748 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 O O 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 H H -0.458219 -0.439609 -0.384251 -0.381631 -0.382690 -0.363006 -0.372959 -0.414288 -0.353585 -0.060548 -0.356552 -0.373093 -0.696270 0.193971 0.192212 0.197939 0.198359 0.193870 0.193588 0.160872 0.200095 0.189850 0.189445 0.214618 0.218216 0.188141 0.188351 0.179561 0.194828 0.194701 0.224031 0.220652 0.209871 0.215312 0.209872 0.334363 0.333981 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.123856 -0.105628 0.001932 0.014667 0.004768 -0.002039 0.006336 0.018546 0.022907 0.119013 0.032977 0.071591 -0.061214 0.00000 7.72755101e-01 2.70326714e-01 6.16864655e-01 1.63563564e+02 4.09058876e-01 1.12705384e+02 -6.32913143e-01 -8.38724268e-02 1.07909756e+02 -0.0012 -0.0005 0.0013 5.7265 7.7202 16.3833 25.1231 38.3139 48.2041 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0907 38.1837 45.0841 58.2967 81.5626 93.2083 108.2686 117.8211 120.8717 146.8155 150.7608 167.9283 192.1275 233.4833 252.9044 270.5042 292.6816 317.1417 356.6217 407.2487 428.1930 472.6736 494.9084 516.4961 722.9750 726.5104 738.7844 765.4009 809.3646 854.8239 885.0740 889.4365 924.6601 951.1775 969.5642 987.1159 1001.0376 1020.9405 1030.6639 1038.8944 1064.9456 1067.8438 1080.8113 1081.8878 1086.7555 1098.7870 1120.8908 1172.4466 1188.2364 1211.1710 1220.4241 1232.6548 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