Gaussian 09 GINC-KIMIK2021 CBGUSER 000138501 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.1699999999999 0 1 AuxInfo=1/0/N:18,8,9,10,11,12,13,17,14,15,16,5,6,7,3,4,1,2/E:(2,3,4,5,6,7)(9,10)(12,13)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:44OOCCC3C3C3CCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5s6;s3;s3;s3;s4;s4;s4;s5;s6;s2s14s15;s2;s17;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s1;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9000.inp" -scrdir="/scratch/" chk=000138501.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 000138501 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 17 18 18 18 7 39 16 17 5 8 9 10 6 11 12 13 7 14 7 15 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 37 16 38 18 40 41 42 43 44 1.364 0.9736 1.3612 1.4466 1.5377 1.544 1.5441 1.5456 1.4933 1.564 1.5595 1.5596 1.3727 1.3738 1.395 1.3949 1.097 1.0969 1.0987 1.0967 1.097 1.0931 1.0966 1.0963 1.0934 1.0979 1.0961 1.0939 1.0963 1.096 1.0959 1.097 1.0953 1.0965 1.3949 1.0755 1.3948 1.0842 1.5138 1.0962 1.0962 1.0936 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 7 16 5 5 5 8 8 9 6 6 6 11 11 12 3 3 7 4 4 7 1 1 5 3 3 3 19 19 20 3 3 3 22 22 23 3 3 3 25 25 26 4 4 4 28 28 29 4 4 4 31 31 32 4 4 4 34 34 35 5 5 16 6 6 16 2 2 14 2 2 2 18 18 40 17 17 17 42 42 43 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 39 17 8 9 10 9 10 10 11 12 13 12 13 13 7 14 14 7 15 15 5 6 6 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 16 37 37 16 38 38 14 15 15 18 40 41 40 41 41 42 43 44 43 44 44 106.3873 119.2447 109.6594 109.6623 113.8598 109.1954 107.175 107.164 115.3494 111.2068 111.1938 105.4913 105.492 107.6077 119.2084 117.5784 123.2131 120.7911 119.2109 119.998 121.6057 119.9921 118.4021 112.9081 112.8667 109.7313 110.4009 105.3458 105.0127 111.0484 110.5447 113.9826 107.1335 107.5913 106.1934 111.0965 110.6674 113.29 107.6242 106.6358 107.2504 110.5596 111.6423 113.7751 106.4742 104.0494 109.8375 110.9335 111.3123 111.3371 107.7815 107.2863 108.0128 111.103 112.6936 111.4539 105.2243 107.2492 108.7885 118.3796 122.9697 118.6504 120.0018 122.8713 117.108 119.9914 120.0033 120.0053 109.0151 109.8866 109.9468 108.6033 108.4172 110.9246 111.0044 110.5914 110.5919 108.8533 108.853 106.8301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 39 39 17 17 16 16 16 8 8 9 9 10 10 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 11 11 12 12 13 13 6 6 6 12 12 12 13 13 13 6 6 6 11 11 11 13 13 13 6 6 6 11 11 11 12 12 12 3 3 14 14 3 3 7 7 4 4 15 15 4 4 7 7 5 5 37 37 6 6 38 38 2 2 2 40 40 40 41 41 41 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 7 7 16 16 17 17 17 5 5 5 5 5 5 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 6 6 6 6 6 6 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 7 7 7 7 14 14 14 14 7 7 7 7 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 5 6 14 15 18 40 41 7 14 7 14 7 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 7 15 7 15 7 15 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 1 6 1 6 16 37 16 37 1 5 1 5 16 38 16 38 2 15 2 15 2 14 2 14 42 43 44 42 43 44 42 43 44 112.2985 -67.7074 0.0076 -179.9417 179.3954 -61.6914 60.6731 -179.9475 -0.004 60.1576 -119.8989 -59.889 120.0545 63.4625 -62.6185 -179.3572 -176.3577 57.5613 -59.1775 -60.5935 173.3255 56.5868 51.6605 170.4325 -70.0502 -68.5175 50.2545 169.7718 175.7113 -65.5167 54.0006 -174.12 -54.6232 65.8703 -52.671 66.8258 -172.6807 64.4351 -176.0681 -55.5746 -29.9554 150.0433 90.1001 -89.9013 -150.0017 29.9969 -162.8248 -44.4871 80.5247 74.0363 -167.626 -42.6143 -39.7019 78.6358 -156.3524 59.0149 179.0287 -60.3906 -175.2465 -55.2326 65.3481 -62.9897 57.0242 177.6048 172.5636 -69.6302 53.0144 46.8325 164.6387 -72.7167 -65.4238 52.3824 175.027 -0.0487 179.957 -179.9889 0.0169 -179.9579 -0.1449 -0.0169 179.7962 -0.0038 179.9905 179.9976 -0.0081 -179.9986 1.6273 0.0 -178.374 -179.9412 0.008 0.2375 -179.8133 179.9492 0.0 -1.5849 178.4659 -179.986 -59.0539 59.0819 60.3028 -178.765 -60.6293 -60.3115 60.6207 178.7564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 264 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 44 44 44 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= 12880 NPrTT= 64002 LenC2= 11759 LenP2D= 37537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.02D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00227 0.00233 0.00245 0.00289 0.00346 0.00454 0.00584 0.00941 0.01077 0.01387 0.01674 0.01812 0.02001 0.02160 0.02177 0.02204 0.02260 0.02372 0.02632 0.04097 0.04798 0.05111 0.05180 0.05193 0.05266 0.05358 0.05431 0.05451 0.05487 0.05489 0.05549 0.05605 0.05633 0.05642 0.05681 0.05746 0.05781 0.05800 0.05878 0.05973 0.06139 0.06411 0.11064 0.13523 0.14879 0.15149 0.15236 0.15511 0.15736 0.15857 0.15964 0.15987 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16013 0.16027 0.16049 0.16055 0.16096 0.16203 0.16239 0.16367 0.16970 0.17429 0.18423 0.21962 0.22841 0.23441 0.24114 0.24925 0.25226 0.26813 0.26979 0.27271 0.27938 0.28165 0.28257 0.28677 0.30683 0.31103 0.33455 0.33811 0.33847 0.33966 0.33989 0.34017 0.34034 0.34046 0.34061 0.34076 0.34086 0.34093 0.34108 0.34110 0.34159 0.34163 0.34221 0.34238 0.34312 0.34370 0.34456 0.34517 0.34706 0.34782 0.35965 0.36490 0.38615 0.40090 0.43596 0.44824 0.45547 0.45801 0.48504 0.49852 0.51808 0.52784 0.54085 0.72463 RFO step: Lambda=-2.11083491D-07. 1 2 3 0.00216731 0.00000172 0.00000000 0.00000113 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.68731 1.86295 2.66789 2.78243 2.93292 2.93492 2.94780 2.94795 2.94131 2.95651 2.95670 2.93630 2.69468 2.67983 2.70942 2.66796 2.09047 2.09038 2.08902 2.09023 2.09169 2.08003 2.09164 2.09037 2.08001 2.08987 2.08789 2.09011 2.08759 2.08984 2.09005 2.08926 2.08773 2.08775 2.66558 2.06064 2.66327 2.06256 2.88528 2.09836 2.09842 2.08881 2.08525 2.08524 1.92153 2.05254 1.95730 1.91922 1.92014 1.87377 1.87332 1.91898 1.93382 1.93247 1.95198 1.94194 1.84964 1.85106 2.13016 2.10284 2.05018 2.13491 2.10038 2.04789 2.02564 2.11755 2.13999 1.95596 1.95582 1.89981 1.89765 1.87527 1.87592 1.93028 1.91537 1.93910 1.88690 1.89551 1.89552 1.91475 1.93015 1.93974 1.88668 1.89564 1.89572 1.91858 1.91691 2.00246 1.88925 1.87452 1.85815 1.91691 1.91861 2.00124 1.88966 1.85856 1.87499 1.90640 1.95157 1.95090 1.87959 1.87936 1.89329 2.11265 2.07698 2.09356 2.11757 2.11823 2.04739 2.17464 2.01045 2.09810 1.86558 1.91323 1.91368 1.94045 1.93948 1.89135 1.92322 1.93033 1.93090 1.89436 1.89433 1.88970 -3.13719 0.00341 0.00497 -3.13638 3.13323 -1.04503 1.02922 3.13869 -0.00075 1.05516 -2.08427 -1.06093 2.08282 1.06936 -1.06963 3.14110 -3.10386 1.04033 -1.03212 -1.04145 3.10274 1.03029 1.06060 3.14086 -1.04580 -1.07322 1.00704 3.10356 -3.10580 -1.02554 1.07098 -3.14077 -1.06125 1.04575 -1.00668 1.07284 -3.10335 1.02618 3.10570 -1.07049 -1.07906 2.06306 1.08432 -2.05675 -3.13851 0.00360 -3.13945 -1.06256 1.02933 0.98579 3.06267 -1.12862 -1.01864 1.05824 -3.13305 1.05691 3.13432 -1.03468 -3.06756 -0.99015 1.12404 -1.06401 1.01340 3.12759 3.14067 -1.06384 1.06269 1.03158 3.11025 -1.04640 -1.03417 1.04451 -3.11214 0.00344 -3.13715 -3.14025 0.00235 3.13842 -0.00317 -0.00111 3.14048 -0.00055 3.13999 3.14054 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0.00006 0.00009 -0.00024 0.00006 -0.00011 -0.00007 0.00024 -0.00002 0.00000 -0.00001 -0.00013 0.00020 -0.00012 0.00018 0.00015 0.00005 0.00020 0.00002 0.00002 0.00004 0.00001 0.00003 0.00002 0.00002 0.00004 0.00002 -0.00001 0.00012 -0.00012 0.00000 0.00010 -0.00002 0.00013 -0.00001 0.00001 -0.00002 0.00008 0.00005 0.00003 0.00007 0.00003 0.00006 0.00004 0.00001 0.00003 0.00002 0.00036 -0.00010 -0.00006 -0.00007 0.00006 0.00008 -0.00014 0.00014 -0.00012 0.00026 -0.00009 -0.00038 0.00027 0.00005 0.00004 -0.00007 0.00003 0.00010 -0.00003 -0.00007 0.00028 -0.00023 -0.00005 -0.00005 0.00008 0.00003 -0.00007 0.00006 -0.00004 0.00002 0.00013 -0.00015 -0.00003 -0.00008 0.00010 -0.00011 -0.00002 0.00013 -0.00003 -0.00008 0.00010 -0.00015 0.00018 -0.00050 0.00017 -0.00015 0.00049 0.00033 -0.00002 -0.00003 -0.00002 -0.00012 -0.00015 -0.00015 -0.00008 -0.00006 0.00015 0.00014 0.00003 0.00003 -0.00010 0.00007 0.00014 -0.00004 -0.00010 0.00009 -0.00001 -0.00007 0.00005 0.00000 -0.00001 0.00005 0.00001 -0.00011 -0.00010 0.00002 0.00005 0.00001 0.00001 0.00001 -0.00142 -0.00148 -0.00042 -0.00051 -0.00013 -0.00003 -0.00017 0.00137 0.00143 0.00136 0.00142 0.00119 0.00125 -0.00014 -0.00006 -0.00008 -0.00021 -0.00014 -0.00015 -0.00008 0.00000 -0.00002 -0.00070 -0.00063 -0.00051 -0.00063 -0.00056 -0.00044 -0.00058 -0.00051 -0.00039 -0.00024 -0.00036 -0.00016 -0.00037 -0.00049 -0.00029 -0.00029 -0.00040 -0.00020 -0.00072 -0.00123 -0.00111 -0.00162 -0.00093 -0.00144 0.00062 0.00085 0.00128 0.00065 0.00088 0.00131 0.00062 0.00085 0.00128 -0.00077 -0.00060 -0.00083 -0.00101 -0.00084 -0.00107 -0.00084 -0.00068 -0.00090 -0.00047 -0.00043 -0.00050 -0.00045 -0.00041 -0.00048 -0.00017 -0.00013 -0.00020 -0.00152 -0.00146 -0.00158 -0.00152 0.00038 0.00022 0.00044 0.00028 0.00092 0.00086 0.00142 0.00136 0.00039 0.00069 -0.00010 0.00020 0.00066 0.00076 0.00082 0.00092 -0.00084 -0.00093 -0.00113 -0.00122 0.00007 0.00003 0.00009 0.00001 -0.00003 0.00003 0.00010 0.00006 0.00012 2.68706 1.86300 2.66777 2.78236 2.93316 2.93490 2.94780 2.94794 2.94118 2.95672 2.95658 2.93648 2.69483 2.67988 2.70962 2.66798 2.09049 2.09042 2.08903 2.09026 2.09170 2.08005 2.09168 2.09039 2.08000 2.08999 2.08777 2.09012 2.08770 2.08982 2.09018 2.08925 2.08774 2.08774 2.66566 2.06069 2.66329 2.06263 2.88531 2.09842 2.09846 2.08883 2.08527 2.08527 1.92189 2.05244 1.95724 1.91915 1.92020 1.87385 1.87318 1.91913 1.93370 1.93272 1.95189 1.94156 1.84991 1.85112 2.13021 2.10278 2.05020 2.13501 2.10035 2.04782 2.02592 2.11732 2.13995 1.95591 1.95590 1.89984 1.89758 1.87533 1.87588 1.93030 1.91550 1.93896 1.88687 1.89543 1.89563 1.91464 1.93012 1.93987 1.88666 1.89557 1.89582 1.91843 1.91709 2.00196 1.88942 1.87436 1.85865 1.91723 1.91859 2.00121 1.88964 1.85844 1.87484 1.90624 1.95150 1.95084 1.87974 1.87950 1.89332 2.11268 2.07688 2.09362 2.11770 2.11819 2.04729 2.17473 2.01044 2.09802 1.86563 1.91323 1.91368 1.94050 1.93949 1.89124 1.92313 1.93035 1.93095 1.89437 1.89434 1.88971 -3.13861 0.00193 0.00456 -3.13689 3.13310 -1.04506 1.02905 3.14005 0.00068 1.05653 -2.08285 -1.05974 2.08407 1.06923 -1.06969 3.14102 -3.10407 1.04020 -1.03227 -1.04152 3.10274 1.03028 1.05990 3.14022 -1.04632 -1.07385 1.00648 3.10312 -3.10638 -1.02606 1.07059 -3.14101 -1.06161 1.04559 -1.00705 1.07235 -3.10364 1.02590 3.10530 -1.07069 -1.07978 2.06182 1.08322 -2.05837 -3.13944 0.00216 -3.13883 -1.06171 1.03061 0.98643 3.06355 -1.12731 -1.01803 1.05909 -3.13177 1.05614 3.13372 -1.03550 -3.06856 -0.99099 1.12297 -1.06485 1.01272 3.12669 3.14020 -1.06427 1.06219 1.03113 3.10984 -1.04688 -1.03433 1.04438 -3.11234 0.00192 -3.13861 3.14136 0.00083 3.13880 -0.00295 -0.00068 3.14076 0.00038 3.14085 -3.14122 -0.00075 -3.14109 0.00065 0.00051 -3.14094 -3.14097 0.00047 0.00079 -3.14096 3.14107 -0.00039 -0.00067 3.14106 3.14131 -1.04735 1.04643 1.05378 -3.13488 -1.04109 -1.05438 1.04014 3.13392 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000020 0.008053 0.002167 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.835415e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 17 17 17 18 18 18 7 39 16 17 5 8 9 10 6 11 12 13 7 14 7 15 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 37 16 38 18 40 41 42 43 44 1.4221 0.9858 1.4118 1.4724 1.552 1.5531 1.5599 1.56 1.5565 1.5645 1.5646 1.5538 1.426 1.4181 1.4338 1.4118 1.1062 1.1062 1.1055 1.1061 1.1069 1.1007 1.1069 1.1062 1.1007 1.1059 1.1049 1.106 1.1047 1.1059 1.106 1.1056 1.1048 1.1048 1.4106 1.0904 1.4093 1.0915 1.5268 1.1104 1.1104 1.1054 1.1035 1.1035 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 7 16 5 5 5 8 8 9 6 6 6 11 11 12 3 3 7 4 4 7 1 1 5 3 3 3 19 19 20 3 3 3 22 22 23 3 3 3 25 25 26 4 4 4 28 28 29 4 4 4 31 31 32 4 4 4 34 34 35 5 5 16 6 6 16 2 2 14 2 2 2 18 18 40 17 17 17 42 42 43 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 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 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 39 17 8 9 10 9 10 10 11 12 13 12 13 13 7 14 14 7 15 15 5 6 6 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 16 37 37 16 38 38 14 15 15 18 40 41 40 41 41 42 43 44 43 44 44 110.0955 117.6019 112.1451 109.9635 110.0161 107.3594 107.3335 109.9497 110.7996 110.7221 111.8401 111.2652 105.9766 106.0581 122.0494 120.4841 117.4664 122.3216 120.3431 117.3353 116.0608 121.3265 122.6127 112.0685 112.0602 108.8513 108.7276 107.4453 107.4823 110.5972 109.7426 111.1025 108.1112 108.6049 108.6054 109.7069 110.5894 111.1387 108.0989 108.6124 108.6169 109.9263 109.8308 114.7325 108.2459 107.4018 106.4643 109.8307 109.928 114.6625 108.2695 106.4876 107.4288 109.2285 111.817 111.7785 107.6926 107.6796 108.4778 121.0458 119.0022 119.952 121.3276 121.3654 117.307 124.5976 115.1904 120.2121 106.8899 109.6201 109.646 111.1795 111.124 108.3665 110.1926 110.5996 110.6326 108.5389 108.5369 108.2719 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 39 39 17 17 16 16 16 8 8 9 9 10 10 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 11 11 12 12 13 13 6 6 6 12 12 12 13 13 13 6 6 6 11 11 11 13 13 13 6 6 6 11 11 11 12 12 12 3 3 14 14 3 3 7 7 4 4 15 15 4 4 7 7 5 5 37 37 6 6 38 38 2 2 2 40 40 40 41 41 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 7 7 16 16 17 17 17 5 5 5 5 5 5 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 6 6 6 6 6 6 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 7 7 7 7 14 14 14 14 7 7 7 7 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 5 6 14 15 18 40 41 7 14 7 14 7 14 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 7 15 7 15 7 15 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 1 6 1 6 16 37 16 37 1 5 1 5 16 38 16 38 2 15 2 15 2 14 2 14 42 43 44 42 43 44 42 43 -179.7477 0.1956 0.2849 -179.7013 179.5209 -59.8759 58.9698 179.8334 -0.0431 60.4564 -119.4201 -60.7868 119.3367 61.2699 -61.2855 179.9718 -177.8379 59.6068 -59.136 -59.6705 177.7741 59.0314 60.7678 179.9578 -59.9201 -61.491 57.6991 177.8211 -177.9492 -58.7592 61.3629 -179.9527 -60.8052 59.9168 -57.6786 61.4689 -177.8091 58.7959 177.9434 -61.3346 -61.8255 118.2044 62.1271 -117.843 -179.8235 0.2064 -179.8773 -60.8805 58.9761 56.4814 175.4783 -64.6652 -58.364 60.6328 -179.5106 60.5565 179.5833 -59.2825 -175.7581 -56.7313 64.4028 -60.9633 58.0636 179.1977 179.9471 -60.9535 60.8879 59.1051 178.2045 -59.9542 -59.2533 59.8461 -178.3126 0.1971 -179.7454 180.0772 0.1347 179.8183 -0.1819 -0.0637 179.9361 -0.0312 179.9083 -180.0603 -0.1208 -179.9932 -0.0022 0.0352 -179.9738 -180.0019 -0.0164 -0.0017 -180.0162 180.018 0.0311 0.0266 180.0398 179.9796 -60.0107 59.9511 60.3767 -179.6136 -59.6518 -60.4177 59.592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 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0.23094 0.16379 0.21729 1.17418 0.81380 0.74038 0.58846 0.95833 0.91865 0.81892 0.19164 0.13307 0.30493 1.17423 0.81392 0.74134 0.57026 0.90920 0.95026 0.81334 0.14582 0.22284 0.25181 1.17434 0.81379 0.77235 0.27011 0.85586 0.90670 0.81529 -0.12455 0.00559 0.19381 1.17434 0.81420 0.74767 0.58856 0.72952 0.91064 0.97179 0.01985 0.11165 0.17153 1.17418 0.81429 0.72570 0.68038 0.89904 0.89748 0.94049 0.16464 0.16444 0.24016 0.51579 0.26775 0.51583 0.26413 0.51568 0.25417 0.51518 0.26752 0.51610 0.27926 0.51200 0.22194 0.51511 0.27050 0.51570 0.26873 0.51572 0.25459 0.51738 0.27587 0.51359 0.24714 0.51991 0.29115 0.51511 0.25401 0.51450 0.26135 0.51887 0.29022 0.51568 0.26609 0.51821 0.27126 0.51354 0.25419 0.52594 0.17697 0.51750 0.22467 0.49228 0.15303 0.52063 0.27336 0.52055 0.27226 0.51230 0.27843 0.51220 0.25528 0.51233 0.25599 -1.0045 -0.1384 -1.2829 1.6353 -97.8962 -113.3895 -112.5255 2.3755 -3.7225 1.8614 10.0409 -5.4525 -4.5884 2.3755 -3.7225 1.8614 -44.0104 6.2411 3.0412 2.3294 16.8182 -9.4392 -0.8078 3.1688 -3.3621 5.7213 -3644.3891 -3012.4566 -485.8874 -81.0921 -24.0879 -1.9991 -6.1218 6.8240 1.2068 -1147.7807 -726.8772 -597.1020 17.6895 -6.3746 -21.1081 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:18,8,9,10,11,12,13,17,14,15,16,5,6,7,3,4,1,2/E:(2,3,4,5,6,7)(9,10)(12,13)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:44OOCCC3C3C3CCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5s6;s3;s3;s3;s4;s4;s4;s5;s6;s2s14s15;s2;s17;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s1;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.634347 0.000000 2.874553 5.078182 0.000000 3.007001 4.952805 5.224130 0.000000 2.416064 3.783513 1.552035 3.942172 0.000000 2.489590 3.701207 3.937097 1.556476 2.508555 0.000000 1.422063 4.212443 2.605954 2.620051 1.425963 1.433765 0.000000 4.410202 5.149238 1.553092 6.509236 2.576464 5.080608 3.922197 0.000000 2.978789 6.036537 1.559908 5.557273 2.548590 4.487617 3.152131 2.508205 0.000000 2.981917 6.038475 1.559987 5.565305 2.549474 4.493904 3.156077 2.507852 2.554882 0.000000 3.152458 5.933594 5.593440 1.564518 4.523902 2.569001 3.196906 6.957816 5.483128 6.061744 0.000000 3.155969 5.928802 5.598361 1.564620 4.525150 2.567886 3.197970 6.963069 6.060855 5.496930 2.582900 0.000000 4.536865 4.956623 6.504383 1.553821 5.079882 2.576124 3.931886 7.642493 6.920225 6.930517 2.490041 2.491457 0.000000 3.707531 2.498860 2.579323 4.409615 1.418103 2.853220 2.430997 2.865070 3.642248 3.642446 5.180662 5.179460 5.181972 0.000000 3.749132 2.381828 4.403089 2.576060 2.851097 1.411823 2.430629 5.184856 5.150322 5.155525 3.645563 3.641807 2.856536 2.444713 0.000000 4.224949 1.411784 3.883823 3.883032 2.462505 2.459378 2.803832 4.272180 4.817644 4.820221 4.830198 4.826834 4.261561 1.410563 1.409341 0.000000 6.506268 1.472399 5.285271 6.297263 4.316513 4.924305 5.123714 4.910618 6.300865 6.303138 7.215860 7.213912 6.414117 2.898485 3.730121 2.467252 0.000000 7.917809 2.409449 6.811954 7.337545 5.810727 6.109331 6.509925 6.381350 7.800368 7.806022 8.287014 8.287033 7.173148 4.397354 4.781521 3.736396 1.526824 0.000000 4.877850 4.858617 2.219650 6.714391 2.867478 5.243601 4.230856 1.106227 3.499035 2.765609 7.387412 7.070736 7.740461 2.822231 5.171432 4.141659 4.488736 5.907125 0.000000 4.876747 4.857981 2.219512 6.710384 2.867455 5.240537 4.229305 1.106183 2.765407 3.498668 7.062625 7.388545 7.734791 2.822938 5.168696 4.140535 4.487502 5.902866 1.798098 0.000000 4.991220 6.246839 2.177989 7.378823 3.520720 6.020740 4.760002 1.105462 2.712383 2.711015 7.728021 7.734588 8.596334 3.963469 6.239879 5.372809 5.936601 7.372984 1.782981 1.783368 0.000000 3.573191 5.770000 2.206982 5.730132 2.805340 4.612663 3.471426 2.761167 1.106105 3.523312 5.544271 6.489392 6.963826 3.587579 5.089908 4.671947 5.972806 7.411349 3.796586 2.556864 3.084340 0.000000 3.837448 6.979844 2.196581 6.586905 3.510377 5.551743 4.176741 2.716393 1.106872 2.780731 6.474468 6.971511 7.986262 4.547440 6.218074 5.809073 7.100972 8.598960 3.739702 3.066151 2.449881 1.791598 0.000000 2.279110 6.386757 2.209350 4.983814 2.803855 4.174514 2.872765 3.485469 1.100702 2.820257 4.731015 5.408956 6.429278 4.084221 5.094780 5.066572 6.873319 8.360612 4.376954 3.796210 3.721702 1.792169 1.792800 0.000000 3.840173 6.981035 2.196172 6.593843 3.510715 5.556811 4.179718 2.715210 2.780492 1.106850 6.970042 6.489140 7.995269 4.547114 6.222186 5.810816 7.102345 8.603429 3.065880 3.738202 2.447456 3.789832 2.546756 3.152175 0.000000 3.577754 5.773335 2.207006 5.743527 2.806647 4.623146 3.477579 2.760451 3.523298 1.106176 6.495511 5.562342 6.981376 3.587787 5.098876 4.676389 5.976736 7.421367 2.556589 3.796133 3.082143 4.379903 3.790191 3.843287 1.791498 0.000000 2.284056 6.389422 2.209869 4.993841 2.805466 4.182348 2.878101 3.485466 2.820585 1.100691 5.412057 4.746635 6.441512 4.085140 5.101066 5.069908 6.876155 8.366750 3.796535 4.377076 3.720688 3.843669 3.152115 2.639356 1.792852 1.792353 0.000000 4.016378 6.853890 6.620974 2.202296 5.584217 3.527661 4.217137 8.021435 6.474865 6.968275 1.105911 2.797723 2.701075 6.244418 4.548395 5.817601 8.190598 9.189693 8.438135 8.157397 8.765793 6.571890 7.422278 5.646242 7.855428 7.386620 6.224127 0.000000 3.730750 5.650398 5.775565 2.200288 4.652924 2.817052 3.516892 7.010457 5.566458 6.499472 1.104866 3.537201 2.718764 5.118154 3.577996 4.675301 6.905154 7.899023 7.489058 6.940600 7.820658 5.405763 6.593524 4.923437 7.395898 6.965793 5.989805 1.791340 0.000000 2.511496 6.361624 5.070087 2.262520 4.263790 2.876778 2.976893 6.511108 4.754833 5.474311 1.106041 2.935006 3.502656 5.173647 4.131454 5.124395 7.521495 8.721588 7.053645 6.676823 7.164293 4.905043 5.667012 3.881955 6.281385 6.056188 4.762120 1.782695 1.771085 0.000000 3.731834 5.640046 5.779014 2.200259 4.650809 2.812936 3.514689 7.014688 6.497507 5.580148 3.537196 1.104707 2.723287 5.112502 3.569820 4.666893 6.899371 7.897388 6.947874 7.488634 7.826877 6.958242 7.397292 5.985540 6.608970 5.424373 4.938469 3.794132 4.371533 3.954333 0.000000 4.021572 6.848296 6.626606 2.202397 5.586076 3.526860 4.219076 8.027063 6.968380 6.489626 2.799745 1.105895 2.700274 6.243393 4.544341 5.813972 8.187608 9.187916 8.165733 8.439374 8.772987 7.381075 7.857858 6.222517 7.438347 6.590603 5.663131 2.559101 3.794355 3.242654 1.791465 0.000000 2.516297 6.358905 5.077738 2.261738 4.267050 2.876620 2.979299 6.519356 5.477279 4.770401 2.931937 1.106008 3.503267 5.174500 4.129352 5.122978 7.521909 8.724096 6.687126 7.058437 7.174021 6.054728 6.286782 4.762511 5.683956 4.923668 3.899152 3.235743 3.952839 2.858018 1.771201 1.782965 0.000000 5.140389 6.048275 7.381774 2.183624 6.026389 3.525385 4.777330 8.602314 7.697088 7.708082 2.693572 2.696570 1.105589 6.241018 3.955997 5.363400 7.510646 8.225532 8.734702 8.728651 9.516037 7.777103 8.736899 7.092311 8.746760 7.795795 7.105380 2.430909 3.041560 3.731458 3.049575 2.431973 3.732478 0.000000 4.986064 4.641790 6.699302 2.216042 5.231822 2.858230 4.230535 7.729668 7.341802 7.033679 3.483421 2.740425 1.104779 5.155638 2.804172 4.118851 6.092803 6.748475 7.668850 7.870331 8.719136 7.438509 8.396543 6.954639 8.129415 6.909270 6.618313 3.725342 3.754010 4.409627 2.505900 3.046414 3.785208 1.784734 0.000000 4.982782 4.644074 6.693990 2.215567 5.228669 2.857134 4.227911 7.723764 7.017066 7.346511 2.739065 3.484299 1.104791 5.154006 2.805609 4.119349 6.092278 6.746679 7.870752 7.657143 8.712465 6.885000 8.113189 6.600525 8.398904 7.450875 6.961776 3.049427 2.500714 3.782745 3.757204 3.725357 4.409179 1.784595 1.792979 0.000000 4.580370 2.765170 2.760953 5.499981 2.167852 3.943633 3.421558 2.414029 3.873895 3.871386 6.235980 6.234768 6.232973 1.090446 3.431500 2.171329 2.567923 4.084447 2.199277 2.203298 3.496462 3.743616 4.603198 4.557217 4.600430 3.738983 4.555629 7.311054 6.121787 6.177977 6.115970 7.309980 6.178986 7.304650 6.154398 6.152710 0.000000 4.665805 2.529732 5.493232 2.796627 3.941498 2.188293 3.438807 6.225500 6.209729 6.215714 3.902428 3.897290 2.444274 3.413860 1.091458 2.142166 3.999154 4.738901 6.155939 6.152655 7.295432 6.092668 7.287714 6.113091 7.292629 6.103069 6.120219 4.632880 3.746424 4.621337 3.737077 4.626718 4.617879 3.524026 2.214377 2.219365 4.305276 0.000000 0.985828 6.055474 3.857338 2.482728 3.250975 2.523983 1.989340 5.386212 3.873184 3.880240 2.472314 2.480135 4.032641 4.416114 3.919756 4.681373 7.079287 8.417576 5.821460 5.818453 5.976210 4.391002 4.711974 3.046065 4.718152 4.401779 3.055961 3.183765 3.261218 1.825751 3.268090 3.192766 1.835832 4.466415 4.585747 4.581526 5.372862 4.675240 0.000000 6.457042 2.121068 4.991451 6.550353 4.195269 5.121647 5.136825 4.485245 6.198586 5.816475 7.576274 7.260953 6.806434 2.845262 4.067354 2.755468 1.110403 2.188435 3.849766 4.249651 5.462810 6.033309 6.908071 6.830145 6.567786 5.341164 6.474292 8.561772 7.409821 7.799397 6.851900 8.285618 7.462721 7.902378 6.404534 6.651040 2.328986 4.473677 7.098632 0.000000 6.447212 2.121420 4.979888 6.541846 4.185289 5.113027 5.127297 4.473292 5.803847 6.188318 7.254300 7.566319 6.798274 2.836721 4.060681 2.749414 1.110435 2.187758 4.238574 3.837738 5.451024 5.328342 6.555389 6.461808 6.896373 6.024387 6.821034 8.280237 6.849687 7.453115 7.396366 8.551431 7.791289 7.894072 6.644142 6.395715 2.321846 4.468799 7.088098 1.800862 0.000000 8.674990 3.382600 7.257390 8.335273 6.440869 7.038733 7.295773 6.599971 8.249322 8.254946 9.257241 9.258364 8.245508 5.028245 5.762170 4.604367 2.172118 1.105353 6.072234 6.067763 7.502845 7.836084 8.950181 8.917444 8.954627 7.846033 8.923450 10.193026 8.861125 9.625771 8.861158 10.192365 9.629580 9.307610 7.826821 7.824008 4.497723 5.803858 9.248955 2.533851 2.533296 0.000000 8.172349 2.661953 7.274800 7.353658 6.189877 6.233270 6.763201 6.946104 8.100319 8.384148 8.174476 8.452418 7.055485 4.816563 4.876925 4.003572 2.175859 1.103464 6.615105 6.362385 7.954730 7.597376 8.951143 8.600040 9.207383 8.107922 8.877307 9.038487 7.660095 8.675806 8.153441 9.286339 8.968022 8.069446 6.720572 6.475923 4.628920 4.690593 8.603849 3.105290 2.533203 1.793056 0.000000 8.181104 2.661957 7.283949 7.361722 6.197704 6.240998 6.771352 6.955087 8.387003 8.116774 8.460171 8.182713 7.063502 4.822597 4.882956 4.008399 2.176277 1.103464 6.375986 6.618549 7.964139 8.105201 9.212137 8.879454 8.966989 7.618796 8.616837 9.295855 8.161980 8.973787 7.666976 9.044382 8.686863 8.077677 6.485533 6.726595 4.633602 4.695372 8.613421 2.534905 3.105120 1.793034 1.788515 0.000000 0.4074358 0.3376111 0.2022365 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= 226 226 226 226 226 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 12880 NPrTT= 64002 LenC2= 11690 LenP2D= 37163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.50D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -774.182129834359 -774.338032993194 -0.155903158835 -774.650405383584 -0.312372390390 -774.652428313146 -0.002022929561 -774.660102731714 -0.007674418568 -774.660978904067 -0.000876172353 -774.660999935622 -0.000021031555 -774.661004031267 -0.000004095646 -774.661274209788 -0.000270178521 -774.661274790630 -0.000000580842 -774.661274777296 0.000000013335 -774.661274887893 -0.000000110598 -774.661274895381 -0.000000007487 -774.661274895519 -0.000000000138 -774.661274895614 -0.000000000095 -774.661274895636 -0.000000000022 -774.661274896 16 7.719006675799e+02 -4.663641479856e+03 1.687061760991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 939524096 MDV= 574071297 LenX= 574071297 LenY= 574017032 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.95201899e-01 -5.44569770e-02 -5.04744301e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017917127 -0.035089139 -0.000595101 -0.011515657 0.038055297 -0.000261034 -0.001029853 -0.007921142 0.002574876 0.040265770 0.019306924 0.002340413 -0.012347027 -0.059925865 -0.002270744 0.006118208 0.013038898 0.004821330 -0.017450852 0.033949799 -0.000042226 -0.000433399 -0.015515010 0.002426131 -0.003318797 -0.004020082 0.009359591 0.000277890 0.004717652 -0.008520935 0.003339330 0.004382049 0.005483926 -0.008290206 0.002240716 0.000366157 0.001383227 0.000585883 -0.002135991 -0.004855740 0.018942286 0.000879866 -0.009890614 0.009614835 -0.003586142 0.001051931 -0.015646173 0.000231023 -0.009130647 0.002623888 0.000218203 0.004835527 0.009877203 -0.000124796 -0.001970782 0.004671102 -0.003440115 -0.002294534 0.004839999 0.003266133 0.002070126 -0.006444929 -0.000065836 -0.002427240 0.003130172 0.005497978 -0.003934893 -0.006741333 -0.000508597 0.005023260 0.004943936 -0.003821554 -0.003480165 -0.005569343 0.001924184 -0.003394640 0.001931081 -0.006793464 0.005818323 0.002112345 0.003038894 0.002051751 0.009424455 0.000476726 -0.001496473 -0.005305386 0.002255220 -0.000799584 -0.005168628 0.000057543 -0.004299981 0.003592339 -0.003385479 0.005876161 0.001666822 0.001803973 0.000897060 -0.006896779 -0.004346417 0.006398643 -0.001148309 -0.000584583 -0.006018016 0.003247267 -0.002651171 -0.003389422 -0.000858396 0.004350973 -0.003572019 -0.006298542 -0.000062868 0.002785303 0.005068236 0.001337633 0.014995015 -0.003564014 -0.009388371 0.000408917 -0.008885842 -0.004858081 0.000678060 -0.009027004 0.004730897 -0.005838072 -0.003555545 0.000001420 -0.000447136 0.002706425 0.005657916 -0.000565882 0.002911850 -0.005657502 0.059925865 0.010266480 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -774.698049300969 -774.698093711061 -0.000044410092 -774.698142987239 -0.000049276178 -774.698143508547 -0.000000521308 -774.698143458161 0.000000050386 -774.698143738385 -0.000000280224 -774.698143756186 -0.000000017802 -774.698143756304 -0.000000000118 -774.698143756439 -0.000000000135 -774.698143756430 0.000000000009 -774.698143756 10 7.706046256789e+02 -4.607036747940e+03 1.659494125186e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 939524096 MDV= 574071297 LenX= 574071297 LenY= 574017032 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.777487 -18.775828 -9.949087 -9.948471 -9.945473 -9.930462 -9.909123 -9.908828 -9.903186 -9.892254 -9.892049 -9.890571 -9.888648 -9.888566 -9.886048 -9.874452 -9.862748 -9.862697 -0.955816 -0.950743 -0.773558 -0.747163 -0.721436 -0.692302 -0.657705 -0.644772 -0.625750 -0.620058 -0.604191 -0.596747 -0.574601 -0.546158 -0.536791 -0.507951 -0.477710 -0.465811 -0.451485 -0.425108 -0.421514 -0.412505 -0.398310 -0.394282 -0.389560 -0.376241 -0.366374 -0.365161 -0.363273 -0.345292 -0.341855 -0.340146 -0.336255 -0.332502 -0.329374 -0.324843 -0.317476 -0.314005 -0.312755 -0.304213 -0.297042 -0.296492 -0.289340 -0.287633 -0.281534 -0.275550 -0.261484 -0.255024 -0.235640 -0.209236 -0.164155 -0.025178 -0.007533 0.039301 0.065764 0.085525 0.089525 0.095075 0.098698 0.103808 0.108246 0.114354 0.123329 0.124817 0.125634 0.134243 0.141102 0.145749 0.148029 0.154914 0.158037 0.159705 0.163001 0.164200 0.169360 0.173231 0.176082 0.178735 0.183889 0.187132 0.189494 0.191093 0.202058 0.204874 0.206505 0.217048 0.219474 0.225446 0.229712 0.231463 0.244411 0.257433 0.257633 0.261318 0.271331 0.273954 0.274675 0.283606 0.288861 0.290517 0.296925 0.300643 0.308854 0.309172 0.322960 0.331258 0.331985 0.343974 0.346580 0.351578 0.354107 0.369708 0.372636 0.384364 0.391946 0.395701 0.396383 0.403373 0.413149 0.419556 0.425472 0.429840 0.437175 0.458651 0.461048 0.464617 0.468862 0.473517 0.485301 0.495535 0.524264 0.538738 0.539623 0.562734 0.588394 0.590085 0.596042 0.596396 0.615520 0.644276 0.661841 0.670637 0.674450 0.713362 0.731297 0.779444 0.784007 0.802888 0.838246 0.843963 0.855238 0.878321 0.900899 0.917790 0.943109 0.957171 0.971820 0.979699 0.992012 1.007542 1.012040 1.039977 1.053699 1.059402 1.068038 1.073708 1.082011 1.083793 1.088658 1.094136 1.103457 1.127452 1.129092 1.138055 1.149738 1.168822 1.174972 1.175960 1.193010 1.202590 1.208482 1.209112 1.238531 1.243675 1.253155 1.279734 1.287410 1.291608 1.314472 1.339127 1.386538 1.396828 1.502735 1.533627 1.764275 1.839043 22.344073 22.508346 22.558573 22.587850 22.608910 22.623528 22.632807 22.645144 22.655233 22.662234 22.665600 22.707358 22.725189 22.749442 22.762633 22.839850 41.555120 41.588346 29.116125 29.116219 15.954910 15.959581 15.955096 15.960876 15.960676 15.954762 15.954360 15.956449 15.956479 15.952377 15.952463 15.956366 15.955938 15.956037 15.956309 15.956425 2.552965 2.520567 1.531093 1.361152 1.425911 1.523923 1.582627 1.767883 1.330773 1.334822 1.350025 1.331508 1.509994 1.542340 1.597207 1.458523 1.595326 1.420910 1.433205 1.411691 1.020310 1.101472 0.962139 1.082889 1.127840 0.964080 1.110204 1.055992 1.422017 1.347663 1.083527 1.230161 1.228967 1.205237 1.169802 1.048588 1.349651 1.655201 1.147586 1.096345 1.208056 1.369147 1.440975 1.510897 1.718512 1.262681 1.638397 1.679017 1.876446 1.217905 1.856717 1.474596 1.757280 1.547953 2.042921 1.273107 1.139167 1.138725 1.485105 1.109527 1.072507 1.183404 1.318899 1.190087 1.354801 1.150527 1.248471 1.244744 1.377317 1.175584 1.097245 1.133666 1.169824 1.149381 0.966077 1.095010 1.140175 1.088767 1.624470 0.980258 1.339113 1.117033 1.248096 1.036041 1.639641 1.458329 1.328686 1.289381 1.458125 1.753881 1.623934 1.655654 1.503746 1.334524 1.901308 1.093312 1.477564 1.317308 1.318776 1.139603 1.296176 1.457022 1.453658 1.178168 1.981687 1.801137 1.607406 1.142868 1.734953 2.189613 1.672458 1.860952 1.776035 2.003473 2.091016 2.023837 1.046948 0.983576 2.100738 2.427725 2.118969 2.165383 2.543323 2.968742 2.738226 2.037395 1.761323 1.523160 2.209824 2.140317 2.080777 1.783651 1.849791 1.957617 2.185689 1.751493 3.059103 1.737195 2.912667 1.695405 2.293484 2.001237 2.381060 2.057181 2.116547 2.654331 2.764363 2.300250 2.707727 2.769556 2.739894 3.024774 3.026513 2.876712 3.022368 3.163050 2.955099 3.164103 3.008778 2.821047 2.844556 2.778462 2.810779 2.707627 2.771805 2.498475 2.639467 2.665505 2.598645 2.767340 2.626271 2.612011 2.841086 2.735921 2.602585 2.730661 2.621557 2.654252 2.816345 2.918445 2.937725 2.638316 2.873173 2.589111 2.904985 2.783987 2.590549 2.808384 3.056400 2.977138 3.223768 3.296505 3.114199 3.016714 5.179698 5.359028 57.408876 57.404628 57.408040 57.400354 57.397424 57.397390 57.384347 57.397896 57.398223 57.398344 57.414532 57.390375 57.394044 57.399657 57.399871 57.387694 105.844875 105.840679 7.706046256789D+02 PT6642.300S 2017-07-12T14:50:27.000+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 41 42 43 44 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.414535 -0.247948 0.177854 0.080425 0.402691 0.510036 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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 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 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13228 0.85944 0.94203 0.91427 0.98724 1.16158 1.31228 0.20428 0.38947 0.53562 1.13234 0.85935 0.94357 0.91222 0.96058 1.15136 1.31592 0.15160 0.37076 0.47553 1.17440 0.81394 0.72378 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0.10792 0.22083 0.26619 1.17440 0.81386 0.76741 0.31568 0.83987 0.88367 0.82273 -0.10163 -0.02661 0.20013 1.17441 0.81421 0.74698 0.60510 0.71143 0.90909 0.96084 0.02590 0.10958 0.17656 1.17422 0.81432 0.72490 0.69075 0.89781 0.88505 0.93486 0.17262 0.15681 0.23806 0.51225 0.27498 0.51224 0.27479 0.51149 0.26840 0.51131 0.28037 0.51173 0.28919 0.50888 0.22525 0.51175 0.28915 0.51129 0.28039 0.50892 0.22528 0.51063 0.27487 0.50938 0.25556 0.51578 0.27947 0.50944 0.25548 0.51065 0.27513 0.51565 0.27933 0.51159 0.27122 0.51151 0.26452 0.51149 0.26448 0.51957 0.20496 0.51546 0.21047 0.48482 0.18103 0.51498 0.28198 0.51497 0.28213 0.50803 0.28737 0.50864 0.26111 0.50865 0.26106 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.438499 -0.273227 0.154315 0.082879 0.385249 0.438045 -0.122483 -0.753002 -0.731696 -0.731450 -0.698423 -0.697948 -0.748655 -0.591119 -0.581912 0.310516 -0.234121 -0.689401 0.212772 0.212967 0.220114 0.208317 0.199076 0.265868 0.199099 0.208327 0.265799 0.214499 0.235056 0.204752 0.235074 0.214215 0.205026 0.217196 0.223965 0.224035 0.275469 0.274074 0.334158 0.203037 0.202898 0.204597 0.230245 0.230297 0.00000 7.00851687e-02 3.21222248e-01 2.47997674e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1781 0.8165 0.0630 0.8380 -93.7314 -114.4248 -114.3381 4.6529 -0.4448 -0.1680 13.7667 -6.9267 -6.8400 4.6529 -0.4448 -0.1680 -17.6762 15.7651 6.4237 0.8255 24.5137 3.2621 -2.1985 10.1946 1.1796 -0.4605 -3610.3160 -3266.7568 -515.0991 -78.0827 45.4272 9.3242 -82.7744 61.3798 -86.5158 -1194.8412 -747.5508 -644.2310 -25.4075 21.6040 -8.5346 0 -774.6981438 8.889E-9 3.228E-5 10.2352276,-5.1498612,-5.0853664,3.4593231,-0.3306739,-0.1249371 C01 [X(C16H26O2)] 0.0700852 0.3212222 0.0247998 @ -0.000060363 0.000135924 0.000033341 0.000004240 -0.000013516 0.000026356 0.000010936 -0.000070385 -0.000025090 -0.000023400 -0.000011661 -0.000051580 -0.000089249 0.000008683 0.000000071 0.000075466 0.000077256 -0.000023749 0.000108395 -0.000147890 0.000001369 0.000014731 -0.000003278 -0.000014726 -0.000011533 -0.000017320 0.000009821 0.000003671 0.000040416 -0.000004468 -0.000010585 -0.000023502 0.000109400 -0.000000100 0.000013958 0.000045354 -0.000019769 0.000070334 0.000005714 0.000010828 -0.000021158 0.000010602 -0.000013039 -0.000030352 0.000031166 -0.000059515 0.000070672 -0.000000437 0.000037368 0.000031017 -0.000006557 0.000006437 0.000014359 -0.000004394 -0.000005281 0.000008373 -0.000006758 -0.000016372 0.000012698 0.000005672 -0.000000780 -0.000004280 0.000004264 -0.000003546 0.000004390 0.000012541 -0.000011134 -0.000007186 0.000008496 -0.000004473 0.000009548 -0.000002398 0.000002023 -0.000011511 0.000005713 -0.000008709 -0.000001329 -0.000006496 0.000008128 -0.000012637 -0.000003849 0.000025849 0.000008113 -0.000014574 0.000008975 -0.000004346 -0.000019118 -0.000001474 -0.000014313 -0.000032179 0.000002573 -0.000000719 -0.000031532 -0.000002267 -0.000002831 0.000002937 0.000006254 -0.000029572 0.000013469 0.000005450 -0.000019328 0.000001211 -0.000004300 -0.000001053 -0.000008788 -0.000012355 -0.000009871 -0.000005990 -0.000016903 -0.000020620 -0.000009560 0.000001470 0.000026001 -0.000022234 0.000049180 -0.000020978 -0.000007146 -0.000000676 -0.000021238 -0.000015730 -0.000002353 -0.000019175 0.000003074 -0.000002141 -0.000008303 -0.000005436 -0.000000572 0.000007759 0.000004037 -0.000001086 0.000008850 -0.000011819 224.1699999999999 AuxInfo=1/0/N:18,8,9,10,11,12,13,17,14,15,16,5,6,7,3,4,1,2/E:(2,3,4,5,6,7)(9,10)(12,13)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:44OOCCC3C3C3CCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5s6;s3;s3;s3;s4;s4;s4;s5;s6;s2s14s15;s2;s17;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s1;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000138501 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C16H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1699999999999 0 1 AuxInfo=1/0/N:18,8,9,10,11,12,13,17,14,15,16,5,6,7,3,4,1,2/E:(2,3,4,5,6,7)(9,10)(12,13)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:44OOCCC3C3C3CCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5s6;s3;s3;s3;s4;s4;s4;s5;s6;s2s14s15;s2;s17;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s1;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10009.inp" -scrdir="/scratch/" chk=000138501-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 000138501 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000216 0.000061 0.020762 0.007617 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.764162e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1402.2397914759 232 536 232 69 69 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:18,8,9,10,11,12,13,17,14,15,16,5,6,7,3,4,1,2/E:(2,3,4,5,6,7)(9,10)(12,13)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:44OOCCC3C3C3CCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5s6;s3;s3;s3;s4;s4;s4;s5;s6;s2s14s15;s2;s17;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s1;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.634348 0.000000 2.874553 5.078181 0.000000 3.007001 4.952806 5.224130 0.000000 2.416064 3.783513 1.552035 3.942172 0.000000 2.489590 3.701207 3.937097 1.556476 2.508555 0.000000 1.422063 4.212443 2.605954 2.620051 1.425963 1.433765 0.000000 4.410202 5.149238 1.553092 6.509236 2.576464 5.080608 3.922197 0.000000 2.978789 6.036537 1.559909 5.557274 2.548590 4.487618 3.152132 2.508205 0.000000 2.981917 6.038475 1.559987 5.565304 2.549474 4.493904 3.156076 2.507853 2.554882 0.000000 3.152459 5.933595 5.593440 1.564518 4.523903 2.569001 3.196906 6.957816 5.483129 6.061744 0.000000 3.155968 5.928802 5.598361 1.564620 4.525150 2.567886 3.197970 6.963069 6.060855 5.496929 2.582899 0.000000 4.536866 4.956624 6.504383 1.553821 5.079882 2.576124 3.931887 7.642493 6.920226 6.930517 2.490041 2.491457 0.000000 3.707532 2.498860 2.579323 4.409616 1.418104 2.853220 2.430997 2.865069 3.642248 3.642446 5.180663 5.179461 5.181973 0.000000 3.749133 2.381827 4.403090 2.576060 2.851098 1.411824 2.430630 5.184856 5.150323 5.155525 3.645564 3.641807 2.856537 2.444714 0.000000 4.224949 1.411785 3.883823 3.883032 2.462505 2.459378 2.803832 4.272180 4.817644 4.820221 4.830198 4.826834 4.261561 1.410563 1.409340 0.000000 6.506269 1.472399 5.285270 6.297264 4.316513 4.924305 5.123714 4.910618 6.300865 6.303138 7.215861 7.213913 6.414117 2.898485 3.730121 2.467252 0.000000 7.917809 2.409449 6.811954 7.337545 5.810727 6.109332 6.509925 6.381350 7.800368 7.806023 8.287015 8.287033 7.173149 4.397354 4.781521 3.736397 1.526824 0.000000 4.877850 4.858617 2.219649 6.714391 2.867477 5.243601 4.230855 1.106227 3.499035 2.765610 7.387412 7.070735 7.740461 2.822230 5.171433 4.141658 4.488735 5.907125 0.000000 4.876748 4.857981 2.219512 6.710384 2.867455 5.240537 4.229305 1.106183 2.765407 3.498669 7.062626 7.388545 7.734792 2.822938 5.168697 4.140535 4.487502 5.902866 1.798098 0.000000 4.991219 6.246838 2.177988 7.378823 3.520719 6.020740 4.760001 1.105462 2.712382 2.711016 7.728020 7.734587 8.596334 3.963468 6.239879 5.372809 5.936600 7.372984 1.782980 1.783367 0.000000 3.573191 5.770000 2.206983 5.730132 2.805341 4.612664 3.471426 2.761167 1.106105 3.523313 5.544271 6.489392 6.963827 3.587579 5.089909 4.671947 5.972806 7.411349 3.796586 2.556865 3.084339 0.000000 3.837448 6.979844 2.196580 6.586905 3.510376 5.551743 4.176741 2.716392 1.106872 2.780731 6.474468 6.971511 7.986262 4.547440 6.218075 5.809072 7.100971 8.598960 3.739702 3.066151 2.449880 1.791598 0.000000 2.279110 6.386757 2.209350 4.983813 2.803854 4.174514 2.872765 3.485469 1.100703 2.820258 4.731016 5.408955 6.429278 4.084221 5.094780 5.066572 6.873319 8.360613 4.376954 3.796211 3.721702 1.792170 1.792800 0.000000 3.840173 6.981035 2.196172 6.593844 3.510715 5.556811 4.179718 2.715210 2.780493 1.106851 6.970043 6.489140 7.995269 4.547114 6.222186 5.810816 7.102345 8.603429 3.065880 3.738203 2.447456 3.789832 2.546755 3.152175 0.000000 3.577754 5.773335 2.207006 5.743527 2.806646 4.623146 3.477579 2.760451 3.523299 1.106176 6.495511 5.562341 6.981377 3.587787 5.098876 4.676389 5.976735 7.421367 2.556589 3.796133 3.082143 4.379904 3.790191 3.843288 1.791499 0.000000 2.284055 6.389422 2.209869 4.993841 2.805466 4.182348 2.878101 3.485466 2.820586 1.100691 5.412058 4.746635 6.441513 4.085140 5.101067 5.069908 6.876155 8.366751 3.796536 4.377077 3.720688 3.843669 3.152115 2.639356 1.792852 1.792354 0.000000 4.016378 6.853889 6.620974 2.202295 5.584217 3.527661 4.217137 8.021435 6.474865 6.968274 1.105910 2.797723 2.701075 6.244418 4.548395 5.817600 8.190598 9.189693 8.438134 8.157397 8.765792 6.571890 7.422278 5.646242 7.855428 7.386619 6.224126 0.000000 3.730750 5.650398 5.775564 2.200288 4.652924 2.817052 3.516892 7.010457 5.566458 6.499471 1.104866 3.537201 2.718764 5.118154 3.577995 4.675300 6.905154 7.899023 7.489057 6.940600 7.820657 5.405763 6.593524 4.923437 7.395898 6.965793 5.989805 1.791340 0.000000 2.511496 6.361624 5.070086 2.262520 4.263790 2.876778 2.976893 6.511107 4.754833 5.474311 1.106041 2.935006 3.502656 5.173647 4.131454 5.124394 7.521495 8.721588 7.053644 6.676823 7.164292 4.905042 5.667011 3.881955 6.281385 6.056188 4.762119 1.782695 1.771085 0.000000 3.731834 5.640046 5.779014 2.200259 4.650809 2.812936 3.514689 7.014688 6.497508 5.580147 3.537197 1.104708 2.723287 5.112502 3.569821 4.666893 6.899371 7.897388 6.947874 7.488634 7.826876 6.958242 7.397292 5.985540 6.608970 5.424372 4.938468 3.794131 4.371533 3.954333 0.000000 4.021572 6.848296 6.626606 2.202397 5.586076 3.526860 4.219076 8.027063 6.968380 6.489625 2.799745 1.105895 2.700274 6.243394 4.544342 5.813972 8.187609 9.187916 8.165733 8.439374 8.772986 7.381076 7.857858 6.222517 7.438347 6.590603 5.663131 2.559101 3.794356 3.242655 1.791466 0.000000 2.516297 6.358905 5.077739 2.261737 4.267050 2.876620 2.979299 6.519357 5.477280 4.770401 2.931937 1.106007 3.503266 5.174500 4.129352 5.122978 7.521910 8.724096 6.687126 7.058438 7.174021 6.054728 6.286782 4.762511 5.683956 4.923668 3.899152 3.235743 3.952839 2.858019 1.771200 1.782964 0.000000 5.140389 6.048276 7.381774 2.183624 6.026389 3.525385 4.777330 8.602315 7.697088 7.708081 2.693572 2.696571 1.105589 6.241019 3.955997 5.363400 7.510646 8.225533 8.734702 8.728651 9.516036 7.777103 8.736899 7.092311 8.746761 7.795795 7.105380 2.430909 3.041560 3.731458 3.049576 2.431973 3.732478 0.000000 4.986065 4.641789 6.699301 2.216042 5.231822 2.858230 4.230535 7.729668 7.341803 7.033678 3.483421 2.740425 1.104779 5.155638 2.804171 4.118850 6.092803 6.748474 7.668849 7.870331 8.719135 7.438509 8.396542 6.954639 8.129415 6.909269 6.618312 3.725342 3.754010 4.409628 2.505900 3.046414 3.785207 1.784735 0.000000 4.982783 4.644075 6.693990 2.215567 5.228670 2.857134 4.227912 7.723764 7.017066 7.346511 2.739064 3.484299 1.104791 5.154007 2.805609 4.119349 6.092278 6.746680 7.870752 7.657144 8.712465 6.885001 8.113189 6.600525 8.398904 7.450875 6.961776 3.049426 2.500714 3.782744 3.757205 3.725357 4.409179 1.784595 1.792980 0.000000 4.580370 2.765169 2.760953 5.499981 2.167852 3.943633 3.421558 2.414029 3.873895 3.871386 6.235981 6.234768 6.232974 1.090446 3.431500 2.171329 2.567922 4.084447 2.199277 2.203299 3.496462 3.743617 4.603198 4.557217 4.600431 3.738984 4.555630 7.311054 6.121786 6.177977 6.115970 7.309980 6.178986 7.304650 6.154397 6.152711 0.000000 4.665806 2.529731 5.493232 2.796628 3.941499 2.188294 3.438807 6.225500 6.209729 6.215714 3.902428 3.897291 2.444275 3.413861 1.091457 2.142166 3.999154 4.738900 6.155939 6.152655 7.295432 6.092668 7.287714 6.113091 7.292629 6.103069 6.120220 4.632880 3.746424 4.621338 3.737078 4.626719 4.617879 3.524027 2.214377 2.219366 4.305276 0.000000 0.985828 6.055474 3.857338 2.482728 3.250975 2.523982 1.989340 5.386212 3.873184 3.880239 2.472315 2.480135 4.032641 4.416114 3.919756 4.681372 7.079287 8.417576 5.821459 5.818453 5.976209 4.391002 4.711974 3.046065 4.718152 4.401778 3.055960 3.183765 3.261219 1.825752 3.268090 3.192766 1.835832 4.466415 4.585747 4.581526 5.372862 4.675240 0.000000 6.457042 2.121068 4.991450 6.550353 4.195270 5.121647 5.136825 4.485245 6.198586 5.816475 7.576275 7.260953 6.806434 2.845262 4.067354 2.755468 1.110403 2.188435 3.849766 4.249651 5.462809 6.033309 6.908071 6.830145 6.567785 5.341164 6.474293 8.561772 7.409821 7.799397 6.851900 8.285618 7.462721 7.902379 6.404534 6.651040 2.328986 4.473677 7.098631 0.000000 6.447213 2.121421 4.979888 6.541847 4.185290 5.113027 5.127298 4.473293 5.803848 6.188319 7.254301 7.566320 6.798275 2.836722 4.060681 2.749415 1.110435 2.187758 4.238575 3.837739 5.451024 5.328343 6.555389 6.461809 6.896373 6.024388 6.821035 8.280238 6.849687 7.453115 7.396367 8.551431 7.791290 7.894072 6.644142 6.395715 2.321847 4.468799 7.088098 1.800862 0.000000 8.674990 3.382600 7.257390 8.335273 6.440869 7.038733 7.295773 6.599971 8.249322 8.254946 9.257241 9.258364 8.245509 5.028245 5.762170 4.604368 2.172118 1.105353 6.072235 6.067763 7.502845 7.836084 8.950181 8.917445 8.954628 7.846033 8.923450 10.193026 8.861125 9.625771 8.861158 10.192366 9.629580 9.307611 7.826820 7.824009 4.497723 5.803858 9.248955 2.533851 2.533296 0.000000 8.172350 2.661954 7.274800 7.353659 6.189878 6.233271 6.763201 6.946105 8.100319 8.384149 8.174477 8.452419 7.055486 4.816563 4.876925 4.003573 2.175860 1.103464 6.615105 6.362385 7.954730 7.597376 8.951143 8.600040 9.207383 8.107922 8.877308 9.038487 7.660095 8.675806 8.153441 9.286340 8.968022 8.069446 6.720572 6.475924 4.628920 4.690593 8.603849 3.105290 2.533203 1.793056 0.000000 8.181104 2.661957 7.283949 7.361723 6.197704 6.240998 6.771352 6.955087 8.387003 8.116774 8.460171 8.182713 7.063502 4.822597 4.882956 4.008399 2.176277 1.103463 6.375986 6.618549 7.964138 8.105201 9.212137 8.879454 8.966989 7.618795 8.616838 9.295855 8.161980 8.973787 7.666976 9.044382 8.686864 8.077678 6.485533 6.726596 4.633602 4.695372 8.613420 2.534905 3.105119 1.793034 1.788515 0.000000 C16H26O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.1699999999999 AuxInfo=1/0/N:18,8,9,10,11,12,13,17,14,15,16,5,6,7,3,4,1,2/E:(2,3,4,5,6,7)(9,10)(12,13)(15,16)/CRV:9.3,10.3,11.3,12.3,13.3,14.3/rA:44OOCCC3C3C3CCCCCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s5s6;s3;s3;s3;s4;s4;s4;s5;s6;s2s14s15;s2;s17;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s1;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4074358 0.3376110 0.2022364 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= 12880 NPrTT= 64002 LenC2= 11690 LenP2D= 37163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 2.50D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 225 225 225 225 225 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -774.256144487592 -774.400033662355 -0.143889174763 -774.688721697635 -0.288688035280 -774.691643819558 -0.002922121922 -774.697521220854 -0.005877401296 -774.698111443538 -0.000590222685 -774.698138844391 -0.000027400853 -774.698144898268 -0.000006053877 -774.698148300510 -0.000003402242 -774.698148980942 -0.000000680432 -774.698148891870 0.000000089072 -774.698149061445 -0.000000169575 -774.698149071225 -0.000000009780 -774.698149071558 -0.000000000333 -774.698149071694 -0.000000000136 -774.698149071686 0.000000000008 -774.698149072 16 7.706045737518e+02 -4.607036393885e+03 1.659493879585e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777744. IVT= 183286 IEndB= 183286 NGot= 939524096 MDV= 574070905 LenX= 574070905 LenY= 574016640 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= 27028 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371607189. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 3.14D+02 9.60D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 9.34D+01 2.04D+00. 132 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 2.21D-01 5.17D-02. 132 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 6.13D-05 8.84D-04. 59 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 5.59D-09 8.32D-06. 6 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 4.65D-13 9.87D-08. 2 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 9.82D-16 7.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 595 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.038 0.197 205.694 -0.053 -0.011 130.674 366.290 -13.740 354.774 -0.156 0.001 210.979 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3806.600S 2017-07-12T15:06:45.000+02:00 -18.77749 -18.77583 -9.94910 -9.94847 -9.94548 -9.93046 -9.90913 -9.90883 -9.90319 -9.89225 -9.89205 -9.89057 -9.88866 -9.88856 -9.88604 -9.87445 -9.86275 -9.86270 -0.95582 -0.95075 -0.77356 -0.74716 -0.72144 -0.69230 -0.65771 -0.64478 -0.62575 -0.62006 -0.60419 -0.59675 -0.57460 -0.54616 -0.53679 -0.50795 -0.47771 -0.46581 -0.45149 -0.42511 -0.42151 -0.41250 -0.39831 -0.39428 -0.38956 -0.37624 -0.36638 -0.36516 -0.36327 -0.34529 -0.34185 -0.34015 -0.33625 -0.33251 -0.32937 -0.32484 -0.31748 -0.31401 -0.31276 -0.30421 -0.29704 -0.29649 -0.28934 -0.28763 -0.28154 -0.27555 -0.26149 -0.25503 -0.23564 -0.20924 -0.16416 -0.02519 -0.00754 0.03929 0.06576 0.08552 0.08952 0.09507 0.09869 0.10381 0.10825 0.11436 0.12332 0.12481 0.12563 0.13424 0.14109 0.14574 0.14803 0.15491 0.15803 0.15970 0.16300 0.16420 0.16936 0.17323 0.17608 0.17873 0.18388 0.18714 0.18949 0.19109 0.20205 0.20487 0.20651 0.21705 0.21947 0.22544 0.22971 0.23145 0.24441 0.25742 0.25763 0.26130 0.27132 0.27392 0.27467 0.28359 0.28886 0.29050 0.29692 0.30064 0.30885 0.30917 0.32295 0.33123 0.33196 0.34397 0.34658 0.35157 0.35412 0.36970 0.37265 0.38436 0.39195 0.39570 0.39639 0.40337 0.41313 0.41956 0.42546 0.42984 0.43717 0.45865 0.46104 0.46462 0.46885 0.47351 0.48528 0.49551 0.52425 0.53871 0.53961 0.56272 0.58838 0.58999 0.59603 0.59632 0.61550 0.64428 0.66186 0.67063 0.67445 0.71337 0.73128 0.77944 0.78399 0.80287 0.83826 0.84395 0.85524 0.87831 0.90090 0.91778 0.94311 0.95718 0.97182 0.97969 0.99200 1.00755 1.01204 1.03997 1.05370 1.05940 1.06804 1.07371 1.08201 1.08379 1.08865 1.09413 1.10346 1.12745 1.12910 1.13805 1.14974 1.16882 1.17497 1.17596 1.19298 1.20259 1.20846 1.20911 1.23853 1.24368 1.25316 1.27972 1.28740 1.29160 1.31448 1.33911 1.38653 1.39685 1.50274 1.53363 1.76422 1.83903 22.34407 22.50835 22.55857 22.58785 22.60891 22.62353 22.63281 22.64515 22.65523 22.66223 22.66560 22.70736 22.72519 22.74944 22.76263 22.83984 41.55511 41.58834 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.438427 -0.273189 0.154302 0.082889 0.385477 0.437966 -0.122695 -0.752959 -0.731755 -0.731353 -0.698389 -0.697949 -0.748639 -0.591149 -0.581848 0.310376 -0.234103 -0.689373 0.212755 0.212951 0.220097 0.208329 0.199090 0.265902 0.199073 0.208307 0.265770 0.214500 0.235049 0.204752 0.235081 0.214224 0.205029 0.217196 0.223971 0.224025 0.275448 0.274074 0.334164 0.203048 0.202894 0.204583 0.230226 0.230280 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 C C C C C C C C C C C C C C C C -0.104262 -0.273189 0.154302 0.082889 0.385477 0.437966 -0.122695 -0.107156 -0.058434 -0.058202 -0.044088 -0.043615 -0.083447 -0.315701 -0.307775 0.310376 0.171839 -0.024284 0.00000 -6.33237182e-02 -3.23372454e-01 7.81007088e-03 2.21037859e+02 1.97108190e-01 2.05694094e+02 -5.30504629e-02 -1.13887357e-02 1.30673529e+02 -9.7944 -6.5872 -0.0009 -0.0007 -0.0004 4.8854 38.1888 48.9884 69.6308 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.0186 48.9113 69.6045 90.5099 96.3084 101.8329 129.2225 146.9643 155.0364 187.9836 192.4086 212.8149 238.4849 242.0765 248.7609 253.3034 257.9513 264.6921 304.2462 307.0737 322.7372 324.9677 333.0831 339.2293 343.7453 377.4426 392.6773 399.1210 424.7305 432.5808 442.2763 501.4145 527.5338 571.2513 616.4957 622.9323 630.8805 735.5573 752.8858 773.3635 800.0625 823.6484 860.6214 869.6273 887.8948 888.5291 914.4966 921.7383 928.6643 930.2255 946.0675 948.1515 970.5869 1018.9066 1023.7434 1027.2766 1031.5206 1047.4100 1097.0234 1116.7810 1136.3916 1143.2543 1187.7251 1194.8621 1198.0067 1204.7425 1213.1455 1219.7244 1249.1970 1260.5962 1274.5722 1297.2929 1367.1990 1367.3997 1370.4573 1375.7851 1380.6614 1389.5822 1395.4244 1396.8125 1410.9265 1424.9822 1441.5423 1455.7623 1457.6177 1460.0131 1466.7835 1474.1444 1474.4303 1476.7038 1478.2031 1478.8860 1487.0769 1487.4403 1491.4388 1491.8723 1502.4091 1506.5903 1591.6600 1616.1288 2944.1988 2968.5025 2973.2552 2973.5568 2974.9685 2978.3468 2980.4222 2994.7459 2999.6584 3058.5490 3058.8296 3062.0446 3062.5258 3066.5857 3071.2006 3071.4805 3075.6777 3082.1306 3083.4839 3092.2694 3102.9461 3110.7961 3114.8539 3185.1869 3187.4197 3614.7687 2.9355 3.2440 2.7107 3.3300 1.7892 3.2647 1.3602 2.8180 1.6646 3.2087 1.1769 1.2463 1.2396 1.2596 1.4274 2.7955 2.0353 3.2248 2.7903 2.5130 3.4022 1.2311 1.0952 4.5575 1.9225 2.6139 2.5503 2.3192 3.4763 2.7816 3.4300 3.1350 2.9606 4.1622 3.3849 4.4318 4.0817 5.1979 5.0836 4.0584 3.1849 1.1361 3.0689 1.4481 2.4720 1.5855 1.6940 1.7210 1.7079 1.6770 1.2103 1.2001 3.2883 1.4618 1.3880 1.3800 1.3734 3.0062 2.8407 2.1950 1.4396 1.4824 2.0975 2.7226 2.9126 2.9493 3.5896 2.4845 2.3545 1.1424 1.7232 3.5753 1.4805 1.1840 1.3029 1.9501 1.5231 1.1645 1.2734 1.2696 1.2120 3.0115 2.6373 1.0485 1.0516 1.0406 1.0696 1.0720 1.0535 1.0484 1.0578 1.0551 1.1076 1.0745 1.1116 1.0514 1.0649 1.0611 6.3279 6.7076 1.0551 1.0353 1.0359 1.0366 1.0353 1.0375 1.0363 1.0360 1.1072 1.1000 1.0989 1.0991 1.0986 1.0997 1.0983 1.0985 1.1004 1.0991 1.0997 1.0989 1.1012 1.0978 1.0970 1.0902 1.0894 1.0648 0.0025 0.0046 0.0077 0.0161 0.0098 0.0199 0.0134 0.0359 0.0236 0.0668 0.0257 0.0333 0.0415 0.0435 0.0520 0.1057 0.0798 0.1331 0.1522 0.1396 0.2088 0.0766 0.0716 0.3090 0.1338 0.2194 0.2317 0.2177 0.3695 0.3067 0.3953 0.4644 0.4854 0.8003 0.7580 1.0132 0.9572 1.6570 1.6978 1.4301 1.2011 0.4541 1.3392 0.6452 1.1482 0.7375 0.8347 0.8615 0.8678 0.8550 0.6383 0.6357 1.8251 0.8941 0.8571 0.8580 0.8610 1.9431 2.0142 1.6129 1.0953 1.1415 1.7434 2.2902 2.4629 2.5221 3.1126 2.1777 2.1648 1.0696 1.6493 3.5452 1.6305 1.3044 1.4418 2.1747 1.7106 1.3248 1.4609 1.4595 1.4216 3.6029 3.2290 1.3092 1.3164 1.3069 1.3558 1.3725 1.3494 1.3470 1.3618 1.3596 1.4431 1.4007 1.4568 1.3787 1.4162 1.4191 9.4451 10.3222 5.3887 5.3753 5.3953 5.4004 5.3986 5.4224 5.4235 5.4741 5.8695 6.0626 6.0581 6.0718 6.0710 6.0933 6.1035 6.1057 6.1331 6.1517 6.1604 6.1911 6.2469 6.2593 6.2708 6.5166 6.5210 8.1975 1.6045 0.0098 0.1742 1.1083 0.4722 1.1796 38.9682 0.1220 0.7174 9.7807 0.5669 1.1235 26.8624 0.0995 23.2817 0.0174 0.1202 0.4352 0.3835 1.3935 4.3757 0.3187 0.4753 2.4977 24.6310 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