Gaussian 09 GINC-KIMIK2032 CBGUSER 000229387 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:12,16,10,15,8,6,4,3,5,7,9,13,11,14,2,1/CRV:14.3,15.1/rA:44OO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10;;s1s2s13;s13;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3307.inp" -scrdir="/scratch/" chk=000229387.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000229387 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 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 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 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 1.0078250 1.0078250 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 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 1 1 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 10 11 11 12 12 12 13 13 13 13 15 15 15 16 16 16 11 14 14 4 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 33 34 35 36 37 14 15 38 39 16 40 41 42 43 44 1.4604 1.3792 1.2077 1.5347 1.5346 1.107 1.1072 1.5347 1.1071 1.1072 1.5348 1.1072 1.1076 1.5345 1.1071 1.107 1.5324 1.1074 1.108 1.5352 1.107 1.1069 1.5257 1.1105 1.108 1.5271 1.1076 1.1076 1.1038 1.1045 1.0959 1.0959 1.0957 1.5021 1.5339 1.1122 1.1115 1.5245 1.1087 1.111 1.097 1.0963 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 11 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 1 1 1 9 9 33 10 10 10 35 35 36 14 14 14 15 15 38 1 1 2 13 13 13 16 16 40 15 15 15 42 42 43 1 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 9 33 34 33 34 34 35 36 37 36 37 37 15 38 39 38 39 39 2 13 13 16 40 41 40 41 41 42 43 44 43 44 44 118.3055 111.386 109.8485 109.825 109.9318 109.887 105.8117 111.4375 109.9017 109.8726 109.8568 109.8443 105.7724 111.3906 109.8958 109.8638 109.9286 109.8369 105.7724 111.4267 109.8613 109.878 109.8584 109.8687 105.7939 111.2139 109.7931 109.7188 110.066 109.8951 106.0215 111.4941 109.9569 109.969 109.7746 109.7819 105.7021 111.0495 110.3661 110.5732 109.3871 109.6725 105.6472 111.7153 109.8613 109.8531 109.7069 109.7012 105.8335 109.1642 108.9248 101.1796 112.6776 113.3588 110.8406 111.6121 111.6038 111.189 107.3634 107.4257 107.4178 111.0718 108.6035 110.4274 110.5515 110.8722 105.1322 121.8482 108.2081 129.9339 111.4298 109.7848 109.5474 110.0821 110.2408 105.5908 110.9392 111.8479 111.8817 107.18 107.2674 107.4725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 14 14 14 11 11 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 15 15 38 38 39 39 14 14 14 38 38 38 39 39 39 13 13 13 40 40 40 41 41 41 1 1 1 1 1 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 11 11 11 14 14 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 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 9 33 34 2 13 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 1 33 34 1 33 34 1 33 34 35 36 37 35 36 37 35 36 37 1 2 1 2 1 2 16 40 41 16 40 41 16 40 41 42 43 44 42 43 44 42 43 44 80.3751 -43.0362 -159.8527 0.2956 179.2613 179.9756 57.9535 -58.0383 57.9297 -64.0923 179.9158 -58.0515 179.9265 63.9347 179.9775 -57.9451 58.0383 -58.0248 64.0526 -179.964 58.0405 -179.8821 -63.8988 179.9917 58.0027 -57.9948 -57.9604 -179.9493 64.0531 57.9892 -63.9998 -179.9973 179.8535 57.7911 -58.3505 57.795 -64.2673 179.591 -58.1917 179.7459 63.6043 179.9965 -58.0095 57.985 -58.0128 63.9811 179.9756 57.9776 179.9716 -64.0339 179.4674 57.9828 -58.5449 -58.6287 179.8867 63.359 57.774 -63.7106 179.7617 179.9943 -58.0148 58.0163 57.8951 179.886 -64.0829 -57.8862 64.1047 -179.8642 170.0186 -68.8273 58.0758 -67.9254 53.2288 -179.8681 47.5078 168.6619 -64.435 60.058 -60.0836 179.995 -62.0217 177.8367 57.9153 -177.8767 61.9818 -57.9397 150.4159 -30.7299 -87.8053 91.0488 26.9843 -154.1615 175.5951 -62.1831 53.3361 54.96 177.1818 -67.299 -61.2285 60.9933 176.5126 179.3621 -61.0241 59.6147 57.312 176.9258 -62.4354 -58.7796 60.8343 -178.527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 264 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= 11628 NPrTT= 57036 LenC2= 8660 LenP2D= 26869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.23D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00277 0.00300 0.00307 0.00307 0.00310 0.00317 0.00335 0.00340 0.00407 0.00422 0.00435 0.00589 0.00788 0.01979 0.03404 0.03411 0.03414 0.03425 0.03460 0.03475 0.03568 0.03597 0.03687 0.03791 0.04493 0.04732 0.04769 0.04769 0.04774 0.04782 0.04789 0.04808 0.04843 0.04871 0.05121 0.05255 0.05480 0.05507 0.05538 0.05556 0.05586 0.08123 0.08238 0.08349 0.08394 0.08413 0.08420 0.08427 0.08438 0.08452 0.09607 0.11684 0.11961 0.12110 0.12236 0.12252 0.12258 0.12275 0.12281 0.12295 0.12305 0.13135 0.13831 0.15893 0.16000 0.16001 0.16002 0.16005 0.16055 0.20902 0.21393 0.21894 0.21903 0.21907 0.21910 0.21910 0.21918 0.22002 0.22264 0.23302 0.24763 0.25225 0.27002 0.28946 0.28964 0.28994 0.28997 0.29008 0.29015 0.29059 0.29606 0.29805 0.29894 0.31696 0.32147 0.32390 0.32458 0.32535 0.32580 0.32737 0.32817 0.32852 0.32857 0.32859 0.32872 0.32890 0.32895 0.32901 0.32906 0.32913 0.32918 0.32921 0.32929 0.32937 0.33135 0.33189 0.33619 0.34026 0.34095 0.34115 0.34138 0.34185 0.34539 0.36702 0.47689 0.87732 RFO step: Lambda=-1.17316239D-07. 1 2 3 0.00185694 0.00000376 0.00000000 0.00000242 0.00000011 0.00000011 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 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 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 2.82640 2.64605 2.36851 2.92017 2.91966 2.09832 2.09808 2.92026 2.09831 2.09788 2.92059 2.09786 2.09700 2.92021 2.09836 2.09836 2.92277 2.09834 2.09732 2.92120 2.09817 2.09847 2.89907 2.09078 2.09284 2.91779 2.09635 2.09640 2.08878 2.08446 2.09113 2.09097 2.08936 2.87233 2.91896 2.09767 2.08721 2.91520 2.09216 2.08868 2.08809 2.09107 2.09084 2.03562 1.97857 1.90593 1.90706 1.90637 1.90785 1.85392 1.97671 1.90735 1.90790 1.90642 1.90765 1.85378 1.97432 1.90682 1.90946 1.90719 1.90702 1.85525 1.97995 1.90697 1.90629 1.90675 1.90624 1.85338 1.96929 1.90449 1.90559 1.91143 1.91214 1.85753 1.97741 1.90878 1.90856 1.90592 1.90567 1.85340 1.94737 1.91650 1.91439 1.90420 1.90457 1.87533 1.97287 1.90483 1.90467 1.91197 1.91179 1.85390 1.93895 1.89740 1.81111 1.93792 1.94892 1.92521 1.93724 1.93679 1.94714 1.87739 1.88113 1.88131 1.97221 1.87245 1.90054 1.90976 1.94989 1.85367 2.15020 1.92833 2.20441 1.95289 1.90770 1.90042 1.91750 1.92786 1.85475 1.93828 1.93980 1.94334 1.87994 1.88024 1.87943 1.53871 -0.59879 -2.64786 -0.01106 3.10845 3.12833 0.99875 -1.02329 0.99857 -1.13101 3.13014 -1.02237 3.13123 1.10919 -3.13797 -1.00941 1.01496 -1.00846 1.12011 -3.13871 1.01318 -3.14144 -1.11707 -3.13892 1.01232 -1.00813 -1.00881 -3.14076 1.12198 1.01257 -1.11938 -3.13983 3.12178 0.99285 -1.03079 0.99342 -1.13551 3.12404 -1.02979 3.12447 1.10083 3.13824 -1.01449 1.00826 -1.01287 1.11758 3.14033 1.00742 3.13787 -1.12256 -3.13217 1.03748 -1.01960 -1.00716 -3.12069 1.10541 1.02408 -1.08945 3.13666 -3.13940 -1.00713 1.01186 1.01174 -3.13918 -1.12019 -1.00781 1.12446 -3.13974 3.05682 -1.11251 1.04405 -1.10569 1.00816 -3.11846 0.93854 3.05239 -1.07423 1.04684 -1.03983 -3.13805 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0.00006 -0.00008 -0.00023 -0.00007 -0.00022 -0.00012 0.00004 -0.00010 -0.00051 -0.00054 -0.00047 -0.00064 -0.00067 -0.00059 -0.00045 -0.00048 -0.00040 0.00008 -0.00027 -0.00025 0.00000 0.00001 0.00001 0.00003 0.00002 0.00001 0.00004 -0.00008 0.00001 0.00005 0.00000 0.00002 0.00002 -0.00014 0.00001 0.00005 0.00000 0.00004 0.00002 -0.00002 0.00010 0.00007 -0.00005 0.00003 0.00002 0.00010 -0.00006 0.00006 0.00008 0.00008 0.00028 -0.00015 -0.00002 0.00007 -0.00012 0.00007 0.00005 0.00007 0.00007 0.00009 -0.00010 -0.00002 -0.00004 0.00002 0.00006 -0.00007 0.00004 0.00003 0.00000 -0.00004 0.00000 -0.00004 0.00004 0.00003 0.00003 -0.00007 0.00000 0.00001 -0.00001 -0.00001 -0.00006 0.00004 0.00002 -0.00005 0.00006 -0.00009 0.00005 0.00002 0.00006 -0.00002 -0.00002 0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00003 0.00053 -0.00008 0.00013 -0.00009 -0.00027 -0.00026 0.00001 0.00000 -0.00003 -0.00003 0.00006 -0.00002 0.00002 -0.00004 -0.00001 0.00004 0.00006 -0.00008 0.00001 0.00007 0.00002 0.00002 -0.00006 -0.00007 0.00012 0.00006 -0.00005 0.00027 -0.00008 -0.00035 0.00018 -0.00014 -0.00005 0.00019 -0.00005 0.00012 0.00010 -0.00012 -0.00026 -0.00002 0.00009 0.00012 -0.00008 -0.00011 -0.00001 -0.00020 -0.00024 -0.00012 0.00075 0.00044 0.00034 0.00032 0.00029 0.00030 0.00028 0.00025 0.00026 0.00023 0.00021 -0.00022 -0.00017 -0.00021 -0.00023 -0.00019 -0.00022 -0.00019 -0.00014 -0.00017 0.00010 0.00012 0.00006 0.00013 0.00015 0.00009 0.00016 0.00018 0.00012 0.00042 0.00036 0.00034 0.00036 0.00030 0.00028 0.00036 0.00030 0.00029 0.00027 0.00026 0.00027 0.00020 0.00019 0.00020 0.00026 0.00025 0.00025 -0.00016 -0.00035 -0.00006 -0.00011 -0.00030 -0.00001 -0.00011 -0.00030 -0.00001 0.00043 0.00040 0.00036 0.00045 0.00042 0.00039 0.00043 0.00040 0.00036 -0.00090 -0.00091 -0.00094 -0.00072 -0.00072 -0.00076 -0.00123 -0.00124 -0.00127 0.00010 0.00002 0.00005 0.00011 0.00003 0.00005 0.00012 0.00004 0.00006 0.00442 0.00411 0.00488 0.00456 0.00448 0.00416 -0.00006 0.00015 -0.00012 -0.00041 -0.00019 -0.00046 -0.00010 0.00012 -0.00015 -0.00074 -0.00080 -0.00068 -0.00088 -0.00093 -0.00081 -0.00055 -0.00060 -0.00048 2.82648 2.64579 2.36827 2.92017 2.91967 2.09833 2.09811 2.92028 2.09832 2.09792 2.92051 2.09787 2.09705 2.92021 2.09838 2.09839 2.92263 2.09835 2.09737 2.92120 2.09821 2.09848 2.89904 2.09089 2.09292 2.91774 2.09638 2.09641 2.08887 2.08440 2.09119 2.09105 2.08945 2.87261 2.91881 2.09765 2.08728 2.91508 2.09222 2.08872 2.08816 2.09114 2.09093 2.03551 1.97855 1.90589 1.90708 1.90644 1.90778 1.85397 1.97674 1.90735 1.90786 1.90643 1.90761 1.85382 1.97435 1.90685 1.90939 1.90719 1.90703 1.85524 1.97995 1.90691 1.90633 1.90677 1.90619 1.85343 1.96920 1.90454 1.90561 1.91150 1.91212 1.85751 1.97745 1.90874 1.90854 1.90591 1.90566 1.85343 1.94790 1.91642 1.91453 1.90411 1.90431 1.87507 1.97288 1.90484 1.90465 1.91194 1.91185 1.85388 1.93897 1.89736 1.81111 1.93796 1.94898 1.92512 1.93725 1.93686 1.94717 1.87741 1.88107 1.88125 1.97233 1.87251 1.90049 1.91004 1.94981 1.85332 2.15038 1.92820 2.20437 1.95308 1.90765 1.90054 1.91760 1.92774 1.85449 1.93826 1.93989 1.94346 1.87986 1.88013 1.87942 1.53851 -0.59902 -2.64799 -0.01031 3.10889 3.12868 0.99906 -1.02300 0.99888 -1.13074 3.13039 -1.02211 3.13146 1.10940 -3.13819 -1.00958 1.01476 -1.00869 1.11992 -3.13893 1.01299 -3.14159 -1.11725 -3.13881 1.01244 -1.00806 -1.00869 -3.14061 1.12207 1.01273 -1.11920 -3.13971 3.12219 0.99321 -1.03045 0.99378 -1.13521 3.12432 -1.02943 3.12477 1.10111 3.13851 -1.01423 1.00852 -1.01267 1.11778 3.14053 1.00768 3.13812 -1.12231 -3.13234 1.03714 -1.01966 -1.00728 -3.12099 1.10540 1.02397 -1.08974 3.13665 -3.13897 -1.00673 1.01222 1.01219 -3.13876 -1.11980 -1.00738 1.12486 -3.13937 3.05592 -1.11342 1.04311 -1.10641 1.00744 -3.11922 0.93731 3.05116 -1.07551 1.04694 -1.03981 -3.13801 -1.08132 3.11511 1.01692 -3.10829 1.08814 -1.01006 2.68335 -0.48149 -1.49296 1.62539 0.50586 -2.65897 3.05047 -1.10456 0.91440 0.96508 3.09324 -1.17099 -1.08231 1.04585 3.06481 3.13088 -1.05979 1.03564 1.00844 3.10094 -1.08680 -1.03184 1.06067 -3.12708 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000013 0.009842 0.001857 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.331146e-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 1 1 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 10 11 11 12 12 12 13 13 13 13 15 15 15 16 16 16 11 14 14 4 5 17 18 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 33 34 35 36 37 14 15 38 39 16 40 41 42 43 44 1.4957 1.4002 1.2534 1.5453 1.545 1.1104 1.1103 1.5453 1.1104 1.1101 1.5455 1.1101 1.1097 1.5453 1.1104 1.1104 1.5467 1.1104 1.1099 1.5458 1.1103 1.1105 1.5341 1.1064 1.1075 1.544 1.1093 1.1094 1.1053 1.103 1.1066 1.1065 1.1056 1.52 1.5446 1.11 1.1045 1.5427 1.1071 1.1053 1.105 1.1065 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 11 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 1 1 1 9 9 33 10 10 10 35 35 36 14 14 14 15 15 38 1 1 2 13 13 13 16 16 40 15 15 15 42 42 43 1 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 9 33 34 33 34 34 35 36 37 36 37 37 15 38 39 38 39 39 2 13 13 16 40 41 40 41 41 42 43 44 43 44 44 116.6324 113.3637 109.2017 109.2662 109.2272 109.3117 106.222 113.2571 109.283 109.3144 109.2299 109.3003 106.2138 113.1201 109.2527 109.4039 109.2739 109.2641 106.298 113.4428 109.2616 109.2222 109.2486 109.2195 106.1906 112.8322 109.119 109.1823 109.5171 109.5577 106.4285 113.2973 109.3649 109.3522 109.2009 109.187 106.1922 111.5763 109.8071 109.6866 109.1028 109.1241 107.4483 113.037 109.1388 109.1297 109.5476 109.5376 106.2205 111.0935 108.713 103.7691 111.0349 111.6647 110.3061 110.9959 110.9702 111.563 107.5667 107.7806 107.7914 112.9991 107.2834 108.8927 109.4214 111.7205 106.2074 123.1974 110.4854 126.3036 111.8925 109.3029 108.8862 109.8647 110.4582 106.2693 111.0551 111.1424 111.3451 107.7127 107.7299 107.6836 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 14 14 14 11 11 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 15 15 38 38 39 39 14 14 14 38 38 38 39 39 39 13 13 13 40 40 40 41 41 1 1 1 1 1 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 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 11 11 11 14 14 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 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 9 33 34 2 13 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 1 33 34 1 33 34 1 33 34 35 36 37 35 36 37 35 36 37 1 2 1 2 1 2 16 40 41 16 40 41 16 40 41 42 43 44 42 43 44 42 43 88.1614 -34.308 -151.7114 -0.6338 178.1011 179.2403 57.224 -58.63 57.214 -64.8023 179.3436 -58.5776 179.406 63.552 -179.7924 -57.8347 58.1532 -57.7803 64.1774 -179.8347 58.0508 -179.9915 -64.0035 -179.8467 58.0016 -57.7613 -57.8008 -179.9524 64.2847 58.0158 -64.1359 -179.8988 178.8646 56.8861 -59.0598 56.9188 -65.0598 178.9943 -59.0028 179.0187 63.0727 179.8078 -58.1261 57.769 -58.0333 64.0328 179.9279 57.7209 179.787 -64.3179 -179.4602 59.4435 -58.4187 -57.7061 -178.8025 63.3354 58.6757 -62.4206 179.7172 -179.8741 -57.7041 57.9753 57.9684 -179.8616 -64.1822 -57.7432 64.4268 -179.8938 175.1428 -63.742 59.8198 -63.3517 57.7635 -178.6747 53.7741 174.8893 -61.5489 59.9796 -59.5781 -179.7973 -61.9611 178.4811 58.2619 -178.0985 62.3438 -57.8754 153.4911 -27.8225 -85.82 92.8664 28.7273 -152.5863 174.7825 -63.2951 52.3981 55.3183 177.2407 -67.0661 -62.006 59.9163 175.6096 179.429 -60.676 59.3766 57.8294 177.7245 -62.2229 -59.0884 60.8067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:12,16,10,15,8,6,4,3,5,7,9,13,11,14,2,1/CRV:14.3,15.1/rA:44OO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10;;s1s2s13;s13;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262489 0.000000 6.283726 6.716759 0.000000 7.492863 7.790343 1.534695 0.000000 4.959390 5.384197 1.534591 2.535321 0.000000 8.801882 9.124496 2.536181 1.534692 3.900644 0.000000 3.790146 4.454203 2.535439 3.900269 1.534755 5.071620 0.000000 10.027783 10.259408 3.900941 2.535841 5.071162 1.534479 6.397897 0.000000 2.433817 3.189833 3.896427 5.066305 2.530986 6.393767 1.532431 7.602145 0.000000 11.329115 11.588080 5.073492 3.902058 6.399343 2.537311 7.608931 1.535243 8.914066 0.000000 1.460441 2.721468 5.056442 6.382443 3.885348 7.592619 2.521014 8.901810 1.525672 10.129926 0.000000 12.561790 12.753838 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|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 1.13235 0.85931 0.94862 0.88145 1.06849 1.20904 1.16464 0.24912 0.42434 0.31327 1.13244 0.85924 0.97271 0.83106 1.22291 1.06344 1.13049 0.38403 0.35190 0.26155 1.17429 0.81420 0.72400 0.61181 0.86725 0.88571 0.90873 0.05340 0.15261 0.20102 1.17429 0.81420 0.72398 0.61174 0.86802 0.88466 0.90867 0.05340 0.15183 0.20152 1.17429 0.81420 0.72407 0.61349 0.86685 0.88381 0.91045 0.05339 0.14801 0.20413 1.17429 0.81420 0.72434 0.61045 0.86786 0.88523 0.90842 0.05264 0.14946 0.19490 1.17428 0.81421 0.72264 0.62007 0.86275 0.88986 0.91165 0.05123 0.15045 0.19711 1.17430 0.81422 0.72535 0.60501 0.86653 0.88467 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5.595714 1.545016 2.582361 0.000000 8.978925 9.355140 2.581050 1.545338 3.964501 0.000000 3.871873 4.554924 2.578931 3.963438 1.545509 5.159919 0.000000 10.236128 10.561704 3.965567 2.583819 5.166125 1.545309 6.509432 0.000000 2.498420 3.382146 3.959361 5.158271 2.576018 6.503974 1.546664 7.741885 0.000000 11.552578 11.875700 5.163113 3.966469 6.511292 2.582076 7.741922 1.545832 9.070861 0.000000 1.495666 2.771984 5.126452 6.476965 3.933852 7.707215 2.547708 9.042958 1.534120 10.289031 0.000000 12.812388 13.100060 6.506320 5.160955 7.743221 3.961203 9.070301 2.577143 10.318859 1.544030 11.610248 0.000000 2.400136 2.477315 8.486899 9.595997 7.051294 11.002912 6.033525 12.159891 4.560140 13.545974 3.793912 14.724272 0.000000 1.400231 1.253362 7.124245 8.299385 5.748710 9.657758 4.652608 10.868731 3.264731 12.213654 2.464801 13.437441 1.519973 0.000000 3.729699 2.951793 9.252233 10.232185 7.788227 11.677497 6.951707 12.736552 5.488566 14.161644 4.980193 15.261458 1.544647 2.555567 0.000000 4.932925 4.444021 10.698189 11.655968 9.210654 13.121942 8.378763 14.155168 6.878763 15.599874 6.308219 16.673974 2.557871 3.919160 1.542657 0.000000 6.564782 7.336015 1.110384 2.179345 2.179437 2.802993 2.805080 4.246997 4.240697 5.271543 5.233608 6.676939 8.788091 7.446751 9.702021 11.109695 0.000000 6.618234 6.803109 1.110259 2.180089 2.180440 2.814643 2.808485 4.256716 4.255296 5.286868 5.251163 6.691132 8.650184 7.208331 9.376222 10.870153 1.776070 0.000000 7.709631 8.325641 2.180395 1.110379 2.806179 2.179751 4.248139 2.811569 5.265545 4.253031 6.648916 5.276744 9.631484 8.436585 10.287671 11.643895 2.539246 3.095883 0.000000 7.766977 7.872492 2.180632 1.110149 2.817574 2.180493 4.257970 2.814266 5.288955 4.257238 6.672226 5.282308 9.519929 8.239825 9.996547 11.431557 3.095484 2.531987 1.775883 0.000000 5.164761 6.003770 2.179585 2.810296 1.110137 4.248230 2.180292 5.280471 2.794655 6.684957 4.217614 7.816729 7.109030 5.954411 7.871745 9.205878 2.534541 3.095628 2.576550 3.142883 0.000000 5.226670 5.333609 2.181205 2.814984 1.109683 4.260135 2.179827 5.293173 2.810751 6.701851 4.233561 7.833971 6.932075 5.647439 7.461017 8.909972 3.095941 2.536582 3.130496 2.594353 1.776295 0.000000 9.130815 9.301192 2.810116 2.180181 4.256077 1.110404 5.281380 2.179987 6.692635 2.811241 7.794555 4.250982 11.135374 9.725682 11.783012 13.269622 3.124216 2.586812 3.095540 2.535790 4.786402 4.458120 0.000000 9.079274 9.685092 2.807614 2.179670 4.246304 1.110405 5.270679 2.179610 6.671511 2.808337 7.771691 4.247572 11.228243 9.890224 12.028531 13.450536 2.571355 3.138521 2.535282 3.095621 4.433207 4.788184 1.775838 0.000000 4.135727 5.223237 2.796513 4.240974 2.178472 5.260968 1.110394 6.672381 2.184646 7.800528 2.773894 9.180308 6.467368 5.148382 7.555590 8.914796 2.563701 3.117216 4.436766 4.782435 2.539718 3.093999 5.439285 5.134999 0.000000 4.191778 4.414068 2.814379 4.255334 2.178892 5.288212 1.109853 6.696556 2.184766 7.832872 2.782038 9.210305 6.247501 4.766408 7.099886 8.581865 3.140694 2.587153 4.786388 4.447883 3.094589 2.526478 5.173928 5.464823 1.778152 0.000000 10.327161 10.437806 4.258015 2.816199 5.292925 2.181419 6.698171 1.110303 7.835288 2.179751 9.189513 2.804327 12.106034 10.829272 12.554075 13.977076 4.786164 4.451174 3.138600 2.590327 5.470097 5.184607 2.535914 3.096298 7.034043 6.825577 0.000000 10.278610 10.778311 4.254436 2.813273 5.282190 2.181371 6.687305 1.110461 7.814272 2.179688 9.167492 2.802400 12.188132 10.974140 12.781195 14.145225 4.443749 4.791637 2.584036 3.137432 5.160494 5.467795 3.096588 2.537310 6.799456 7.046638 1.775820 0.000000 2.767363 2.899586 4.266481 5.300272 2.821660 6.709978 2.185405 7.850490 1.106395 9.231680 2.165316 10.411134 4.344237 3.051296 4.987397 6.445287 4.792278 4.465599 5.466477 5.196455 3.135140 2.602194 6.844066 7.048873 3.100494 2.535267 7.786549 7.963930 0.000000 2.691964 4.035835 4.247695 5.278625 2.812155 6.679915 2.184666 7.819498 1.107485 9.194984 2.166401 10.374109 4.663135 3.628995 5.623701 6.888370 4.429284 4.788805 5.150110 5.475448 2.573703 3.147353 7.040559 6.788159 2.539796 3.100332 7.959484 7.733828 1.784781 0.000000 11.624674 12.131304 5.274658 4.249038 6.680984 2.806652 7.810401 2.178230 9.185806 1.109339 10.331442 2.181941 13.723477 12.392190 14.446348 15.871107 5.146865 5.461015 4.441044 4.786283 6.798464 7.043788 3.130680 2.575529 7.710456 7.947499 3.093510 2.534301 9.474964 9.268043 0.000000 11.669510 11.831875 5.279645 4.252284 6.691141 2.808641 7.821839 2.178132 9.205503 1.109366 10.353131 2.181832 13.652306 12.265980 14.247327 15.722835 5.447457 5.167652 4.785493 4.447924 7.037476 6.827789 2.580841 3.129754 7.920329 7.754746 2.532637 3.093462 9.328058 9.458580 1.774503 0.000000 2.125928 2.437167 5.317676 6.720980 4.274636 7.864682 2.840467 9.244088 2.189199 10.429679 1.105333 11.787657 4.031531 2.576467 5.087360 6.478506 5.499410 5.208741 7.061675 6.845806 4.798589 4.456710 7.795416 7.982680 3.178373 2.621707 9.340757 9.495239 2.502859 3.093655 10.513020 10.376163 0.000000 2.058900 3.755353 5.278990 6.687422 4.256966 7.815099 2.817401 9.198961 2.195378 10.373084 1.103049 11.734864 4.418805 3.281542 5.763519 6.970597 5.150617 5.463188 6.805482 7.052508 4.444057 4.797588 7.943225 7.721685 2.587185 3.147594 9.473234 9.285905 3.097185 2.536318 10.297001 10.468466 1.812379 0.000000 12.887571 13.317306 6.724515 5.320847 7.862547 4.285057 9.238043 2.845997 10.414668 2.198393 11.747211 1.106581 14.790693 13.565120 15.342995 16.710123 6.838471 7.079118 5.202361 5.504730 7.778679 7.996196 4.816309 4.471142 9.309838 9.505588 3.169810 2.618382 10.539806 10.351753 2.547300 3.108459 12.024423 11.840972 0.000000 12.924442 13.039490 6.725321 5.319696 7.867413 4.283802 9.244415 2.842435 10.428307 2.198000 11.762933 1.106493 14.720009 13.445177 15.150028 16.563803 7.066346 6.851319 5.496912 5.206915 7.985550 7.801143 4.474509 4.812167 9.482527 9.341017 2.616599 3.161668 10.402951 10.519643 3.108292 2.549237 11.900977 11.988143 1.785482 0.000000 13.730647 14.019554 7.360216 6.100493 8.672527 4.780781 9.938418 3.540633 11.242692 2.204839 12.485356 1.105644 15.688860 14.374346 16.254618 17.681700 7.453411 7.469056 6.266445 6.271252 8.785163 8.803494 4.938683 4.936008 9.993501 10.026952 3.819820 3.820066 11.367882 11.328560 2.531577 2.529003 12.627403 12.568793 1.787235 1.787286 0.000000 2.848846 2.994720 9.156719 10.358303 7.785969 11.712581 6.626286 12.937338 5.233913 14.279555 4.196543 15.511501 1.110038 2.131912 2.181372 2.763047 9.379063 9.261894 10.432740 10.340402 7.893106 7.747690 11.800589 11.878780 6.946960 6.758909 12.929079 12.997310 5.147285 5.402103 14.410004 14.350383 4.310621 4.650636 15.603702 15.544292 16.447685 0.000000 2.452405 3.293781 8.498539 9.553928 7.028051 10.988543 6.088806 12.105333 4.569057 13.514920 3.932058 14.661043 1.104505 2.148824 2.206497 2.849007 8.731631 8.798082 9.464805 9.540809 6.915784 6.993956 11.227555 11.160457 6.429114 6.487918 12.101115 12.035364 4.488569 4.408960 13.648935 13.708415 4.442399 4.406649 14.646576 14.697980 15.641596 1.771025 0.000000 3.902919 3.116288 8.822037 9.672107 7.327561 11.153959 6.688687 12.120073 5.228223 13.580568 5.037350 14.608958 2.177671 2.829830 1.107122 2.183164 9.348998 9.005397 9.681148 9.366552 7.351241 6.903807 11.306976 11.566677 7.385136 6.911660 11.883656 12.127216 4.592522 5.281980 13.915503 13.705050 5.237959 5.905305 14.659900 14.454236 15.627332 3.093550 2.539543 0.000000 4.094724 2.683281 9.345192 10.356653 7.949833 11.753595 7.073934 12.839017 5.719818 14.226709 5.154590 15.349518 2.170906 2.738094 1.105281 2.189375 9.847709 9.339829 10.526384 10.067558 8.180315 7.555748 11.756541 12.149276 7.739118 7.050294 12.612897 12.976323 5.132754 6.052286 14.549225 14.227769 5.022741 6.008120 15.508301 15.200850 16.319462 2.548759 3.102873 1.770028 0.000000 5.853161 5.067696 11.314874 12.194018 9.826712 13.671028 9.093533 14.640740 7.615302 16.100610 7.162023 17.121927 3.521580 4.742208 2.196713 1.104969 11.806147 11.462445 12.195798 11.880027 9.839983 9.419713 13.801058 14.071475 9.713760 9.260056 14.386318 14.642105 7.059021 7.649707 16.435877 16.209727 7.274460 7.902412 17.168192 16.945626 18.142701 3.787576 3.856911 2.523341 2.539424 0.000000 5.199567 4.753092 11.249126 12.302023 9.799024 13.731892 8.831729 14.836895 7.363599 16.248508 6.582251 17.379987 2.830093 4.215979 2.199010 1.106548 11.600108 11.369281 12.330986 12.129057 9.845070 9.566476 13.837259 14.011998 9.291100 8.969945 14.699938 14.860992 7.024471 7.438104 16.479693 16.336215 6.669267 7.150781 17.444465 17.303673 18.364721 2.578717 3.227084 3.109650 2.552448 1.785891 0.000000 5.033047 5.006696 10.804599 11.717998 9.287098 13.208887 8.511844 14.206214 6.973400 15.672822 6.475754 16.716753 2.822860 4.265901 2.201474 1.106424 11.163941 11.084625 11.602288 11.542490 9.151053 9.048915 13.445800 13.494782 8.981583 8.849975 14.067965 14.110936 6.628242 6.807249 15.908375 15.871482 6.821960 7.046833 16.680612 16.640413 17.739722 3.108055 2.666796 2.556515 3.115340 1.785987 1.786734 0.000000 1.7893725 0.0818593 0.0800294 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= 201 201 201 201 201 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57036 LenC2= 8523 LenP2D= 26432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.24D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 197 198 198 198 198 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -699.307551367452 -699.484777652596 -0.177226285145 -699.666277873876 -0.181500221279 -698.463038785190 1.203239088686 -699.655686064610 -1.192647279420 -699.797354616039 -0.141668551429 -699.798109927866 -0.000755311827 -699.798451243714 -0.000341315848 -699.798473510758 -0.000022267044 -699.798521153483 -0.000047642725 -699.798520974372 0.000000179111 -699.798521306264 -0.000000331892 -699.798521343593 -0.000000037329 -699.798521355454 -0.000000011861 -699.798521355968 -0.000000000514 -699.798521356001 -0.000000000033 -699.798521356015 -0.000000000014 -699.798521356 17 6.966870915526e+02 -3.700463847010e+03 1.267995451333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905012. IVT= 161198 IEndB= 161198 NGot= 939524096 MDV= 664728133 LenX= 664728133 LenY= 664681036 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16588083e-01 -1.93295072e-01 -5.42319399e-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 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 1 1 -0.008983580 -0.005614790 -0.019491548 0.015220141 0.021731663 0.065257448 -0.001262524 -0.005696217 0.002721501 0.001097213 0.005820524 -0.002493234 0.000676844 0.005305122 -0.001844238 -0.001003426 -0.005753386 0.002669943 -0.001078047 -0.003073776 0.002148701 0.002285666 0.005250656 -0.002208400 0.000249011 0.001409577 0.002933146 0.000984900 -0.000564813 0.000432576 0.000098734 -0.000071696 -0.004661741 0.006083612 0.001150201 -0.000031910 -0.008263852 -0.005990582 -0.000313919 -0.015504334 -0.016412566 -0.054440749 0.000318701 0.002047056 0.007121677 -0.003767130 -0.004293042 0.003327646 0.000151920 -0.000820680 -0.001967756 -0.000221065 0.000708142 0.001773775 0.000150045 -0.000822531 -0.001888426 -0.000163812 0.000863775 0.001788731 0.000105131 -0.000657941 -0.001921906 -0.000152431 0.000997892 0.001356539 -0.000148380 0.000813513 0.001833987 0.000194353 -0.000805389 -0.001965987 0.000317141 -0.000666542 -0.001699499 0.000256198 0.000380130 0.001306387 -0.000179377 0.000842425 0.002074525 0.000176315 -0.000994630 -0.002014247 0.000743586 0.002796906 -0.001907752 0.000303951 0.001902748 -0.003016146 -0.000737962 -0.000382892 -0.001269788 -0.000977179 0.000574983 0.000994112 0.003290128 0.001354347 0.001026605 0.006878525 0.002447104 0.002179205 -0.000851652 -0.005674370 -0.003821255 -0.001627783 -0.000984698 0.006604020 0.006881760 0.002011685 -0.000386233 0.001010698 -0.000420050 0.002642438 0.002337832 0.003597350 0.003895246 -0.000157172 0.000474556 -0.001188823 0.000313711 -0.000990378 -0.002899619 -0.002004044 -0.003297938 0.004218792 -0.003919803 0.005256626 -0.001331879 0.000877435 -0.003748075 -0.005541945 0.065257448 0.008652896 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -699.807974781208 -699.808121178649 -0.000146397441 -699.808169812467 -0.000048633817 -699.808159765379 0.000010047088 -699.808170628161 -0.000010862782 -699.808171087932 -0.000000459771 -699.808171100079 -0.000000012147 -699.808171103994 -0.000000003914 -699.808171104041 -0.000000000048 -699.808171104047 -0.000000000006 -699.808171104 10 6.960447055185e+02 -3.666297369302e+03 1.251288451890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905012. IVT= 161198 IEndB= 161198 NGot= 939524096 MDV= 664728133 LenX= 664728133 LenY= 664681036 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= 23436 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 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 -18.798143 -18.754263 -10.021815 -9.947946 -9.908163 -9.894831 -9.894533 -9.893999 -9.888447 -9.885897 -9.885293 -9.884420 -9.884008 -9.883485 -9.882839 -9.877018 -0.998452 -0.922180 -0.734810 -0.724407 -0.716235 -0.695223 -0.667182 -0.643907 -0.619457 -0.585358 -0.550421 -0.532301 -0.519764 -0.510385 -0.506779 -0.487184 -0.448376 -0.428407 -0.425377 -0.416714 -0.405862 -0.393384 -0.391412 -0.377958 -0.373410 -0.369535 -0.363020 -0.351691 -0.350529 -0.345850 -0.327827 -0.324173 -0.318965 -0.312536 -0.307276 -0.298911 -0.298473 -0.292954 -0.287622 -0.284511 -0.283031 -0.279939 -0.275296 -0.272956 -0.269425 -0.260224 -0.244310 -0.221879 -0.039411 0.053461 0.083021 0.088006 0.088492 0.091396 0.092720 0.106047 0.110053 0.113394 0.126366 0.131073 0.133119 0.133982 0.141275 0.151331 0.153207 0.156584 0.158604 0.163301 0.165539 0.171039 0.175991 0.177760 0.180257 0.181272 0.188014 0.190881 0.193405 0.195805 0.198140 0.201235 0.205129 0.211076 0.218974 0.223330 0.227692 0.232518 0.233685 0.239976 0.245658 0.250127 0.260343 0.262086 0.269134 0.276234 0.281148 0.284016 0.290394 0.299243 0.304447 0.306361 0.309016 0.310652 0.314925 0.322050 0.333001 0.341365 0.341917 0.355733 0.359384 0.376919 0.379163 0.388580 0.391880 0.404076 0.412602 0.426546 0.438444 0.444169 0.450153 0.457293 0.472125 0.485647 0.492140 0.497168 0.505808 0.512779 0.515988 0.530714 0.543142 0.552230 0.572421 0.591765 0.645265 0.690631 0.698488 0.735983 0.756997 0.809356 0.829762 0.842688 0.848221 0.862063 0.876090 0.898685 0.910958 0.945254 0.954618 0.960040 0.964136 0.972631 0.981070 0.987861 1.001530 1.017273 1.022069 1.025418 1.029476 1.044748 1.077667 1.081625 1.086005 1.099540 1.108217 1.120590 1.128255 1.130518 1.138334 1.162490 1.173240 1.175847 1.177045 1.185935 1.198321 1.203601 1.224284 1.250400 1.292080 1.329223 1.364424 1.421215 1.454653 1.547472 1.679761 1.743964 22.394566 22.477630 22.527510 22.547152 22.564642 22.593779 22.622025 22.632252 22.646791 22.660244 22.665779 22.678726 22.688762 22.693968 41.516734 41.548759 29.115769 29.117134 15.957412 15.958781 15.956024 15.958956 15.957310 15.958123 15.958120 15.958115 15.958937 15.958153 15.957752 15.958187 15.958226 15.957727 2.486103 2.814694 1.360427 1.383994 1.358433 1.391754 1.444735 1.457063 1.476653 1.519682 1.509307 1.380117 1.268962 1.246923 1.219179 1.682864 1.201075 0.975090 1.002045 1.123985 1.453204 1.142448 1.438826 1.069440 1.113964 1.132658 1.185013 1.290638 1.137218 1.131276 1.297534 1.300662 1.252518 1.370130 1.334343 1.222582 1.235757 1.328054 1.400256 1.251441 1.337021 1.152276 1.172235 1.041554 1.008615 1.750744 2.115302 2.408832 2.266487 2.070858 1.020001 1.038074 1.123879 0.999836 0.960735 1.116673 1.076362 1.067062 1.068008 1.232330 1.096615 1.237348 1.261049 0.865339 1.093238 0.917838 1.211251 1.561535 1.323932 1.227529 1.081933 1.086544 1.084354 1.041737 1.065998 1.186795 1.117472 1.103685 1.166379 1.366821 1.605662 1.435474 1.385648 1.610178 1.296325 1.462614 1.256248 1.468526 1.670045 1.715665 1.445434 1.439012 1.493810 1.292989 1.259960 1.363831 1.387472 1.936120 1.135438 1.183728 1.138106 1.138519 1.440484 1.471808 1.556921 1.547191 1.838808 1.522184 1.480606 1.698333 1.717373 1.647426 1.663138 1.919153 2.280140 2.423430 1.945565 2.462487 1.827473 2.171084 2.248500 1.756562 2.412462 2.668925 2.854564 1.698349 2.832169 1.807407 2.329000 1.184697 1.523048 2.081094 2.062616 2.388465 2.258579 2.464642 2.054486 2.658877 2.637843 2.919968 2.944567 2.721353 3.022530 2.839515 3.025359 3.074610 2.970572 3.056068 3.080318 2.403332 3.103432 3.093292 3.071875 2.943198 2.918830 2.891352 2.667448 2.590173 2.591108 2.528418 2.574355 2.655728 2.570920 2.610396 2.682045 2.577235 2.567667 2.605401 2.564646 2.565773 2.569252 2.612793 2.689568 2.839225 2.661515 2.663359 2.708598 2.889941 2.761600 2.826199 2.874501 2.887344 5.041409 5.124361 57.407246 57.415187 57.413397 57.409972 57.412846 57.410565 57.404804 57.393948 57.395302 57.373881 57.383398 57.376306 57.375687 57.371122 105.849532 105.841613 6.960447055185D+02 PT1617.800S Fri Jan 5 14:29:01 2018 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 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 H H -0.250631 -0.209757 -0.393007 -0.392321 -0.392688 -0.381772 -0.394253 -0.360070 -0.379190 -0.359891 -0.336467 -0.710033 -0.499370 0.241924 -0.352479 -0.693851 0.197949 0.199794 0.197345 0.198684 0.199537 0.204473 0.195154 0.194430 0.197359 0.203416 0.192302 0.191723 0.239208 0.209893 0.196404 0.196774 0.225393 0.222523 0.213009 0.213309 0.217991 0.231270 0.242660 0.207127 0.226402 0.224659 0.212206 0.212861 0.00000 -9.89483 -9.89453 -9.89400 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0.37916 0.38858 0.39188 0.40408 0.41260 0.42655 0.43844 0.44417 0.45015 0.45729 0.47213 0.48565 0.49214 0.49717 0.50581 0.51278 0.51599 0.53071 0.54314 0.55223 0.57242 0.59177 0.64527 0.69063 0.69849 0.73598 0.75700 0.80936 0.82976 0.84269 0.84822 0.86206 0.87609 0.89868 0.91096 0.94525 0.95462 0.96004 0.96414 0.97263 0.98107 0.98786 1.00153 1.01727 1.02207 1.02542 1.02948 1.04475 1.07767 1.08163 1.08601 1.09954 1.10822 1.12059 1.12826 1.13052 1.13833 1.16249 1.17324 1.17585 1.17704 1.18593 1.19832 1.20360 1.22428 1.25040 1.29208 1.32922 1.36442 1.42121 1.45465 1.54747 1.67976 1.74396 22.39457 22.47763 22.52751 22.54715 22.56464 22.59378 22.62202 22.63225 22.64679 22.66024 22.66578 22.67873 22.68876 22.69397 41.51673 41.54876 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 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-0.00373 0.00128 0.00486 -0.12437 0.01001 -0.02612 -0.00267 -0.00089 0.00015 -0.00008 -0.00920 0.02001 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 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 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 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 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|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 1.13243 0.85926 0.95228 0.89908 1.04719 1.21194 1.15069 0.25152 0.43600 0.32112 1.13253 0.85917 0.97578 0.85472 1.23611 1.04971 1.09184 0.41039 0.35977 0.27545 1.17431 0.81421 0.72357 0.61900 0.85952 0.88114 0.91085 0.05178 0.14856 0.19919 1.17431 0.81421 0.72358 0.61887 0.86004 0.88022 0.91092 0.05216 0.14719 0.20117 1.17431 0.81421 0.72366 0.62050 0.85886 0.87948 0.91317 0.05218 0.14299 0.20589 1.17431 0.81422 0.72389 0.61771 0.86003 0.88072 0.91030 0.05087 0.14667 0.19327 1.17430 0.81423 0.72246 0.62567 0.85419 0.88477 0.91412 0.05092 0.14741 0.18718 1.17432 0.81423 0.72488 0.61187 0.85939 0.87973 0.91007 0.04168 0.14435 0.19319 1.17428 0.81422 0.72606 0.61218 0.85546 0.88273 0.92933 0.04665 0.13228 0.20423 1.17431 0.81428 0.72450 0.60690 0.85422 0.88207 0.91232 0.05646 0.14166 0.18958 1.17444 0.81411 0.74717 0.63235 0.71593 0.88183 0.97648 0.03523 0.13650 0.20815 1.17426 0.81436 0.72497 0.68416 0.89083 0.89540 0.91229 0.18151 0.19213 0.22669 1.17425 0.81418 0.72666 0.64832 0.86746 0.90608 0.91113 0.11908 0.17261 0.14730 1.17469 0.81394 0.80924 0.25278 0.86010 0.76020 0.79988 0.07408 0.14475 0.05750 1.17429 0.81434 0.72500 0.60370 0.87167 0.91066 0.87440 0.08515 0.16790 0.12314 1.17426 0.81438 0.72483 0.68518 0.87353 0.91074 0.91752 0.14448 0.21296 0.22483 0.51382 0.29422 0.51372 0.29091 0.51371 0.29461 0.51373 0.29218 0.51366 0.29215 0.51365 0.28571 0.51361 0.29619 0.51366 0.29750 0.51360 0.29644 0.51314 0.28600 0.51352 0.29806 0.51349 0.29909 0.51203 0.25595 0.51218 0.28045 0.51419 0.29125 0.51415 0.29084 0.51006 0.25995 0.51584 0.26200 0.51094 0.27947 0.51095 0.27915 0.51142 0.27346 0.50558 0.26275 0.50865 0.25195 0.51333 0.27897 0.51152 0.25951 0.51088 0.26671 0.51057 0.28094 0.51094 0.27938 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 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 H H -0.261499 -0.245465 -0.382130 -0.382678 -0.385263 -0.371991 -0.375257 -0.353719 -0.377419 -0.356298 -0.322197 -0.696593 -0.487091 0.252838 -0.350229 -0.682700 0.191961 0.195368 0.191682 0.194095 0.194195 0.200640 0.190198 0.188845 0.189962 0.200860 0.188422 0.187419 0.232018 0.207376 0.194557 0.195010 0.229987 0.222159 0.209590 0.209901 0.215117 0.231676 0.239407 0.207699 0.228968 0.222412 0.208493 0.209675 0.00000 1.76386488e-01 -2.03049902e-01 -5.59000018e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4483 -0.5161 -1.4208 1.5767 -97.8917 -101.5806 -104.4699 4.5258 3.6467 -2.5157 3.4224 -0.2665 -3.1559 4.5258 3.6467 -2.5157 -147.5017 6.1232 3.9363 -25.2878 -12.0687 -13.1866 -1.3689 -0.9838 -2.1810 13.4164 -16698.2445 -561.1982 -469.8093 90.6990 -97.8132 -35.8843 107.8983 -94.0069 91.3046 -2952.5883 -2964.4243 -165.6827 8.5431 -22.5201 5.0630 0 -699.8081711 3.98E-9 2.692E-5 2.5444491,-0.198146,-2.346303,3.3648337,2.7112194,-1.8703941 C01 [X(C14H28O2)] 0.1763865 -0.2030499 -0.559 @ -0.000069643 0.000012856 -0.000023788 -0.000025774 -0.000052585 -0.000075313 0.000002519 0.000000556 -0.000004300 -0.000000873 -0.000001457 -0.000004384 -0.000017582 0.000004348 -0.000006626 -0.000000435 0.000005369 0.000000539 -0.000013347 -0.000049262 -0.000008094 0.000003347 0.000006585 -0.000003189 0.000069698 0.000078181 -0.000002991 0.000007362 -0.000001089 0.000007778 -0.000009834 -0.000075349 -0.000004544 -0.000029207 0.000020447 -0.000002699 -0.000076153 -0.000040704 0.000063678 0.000139677 0.000070846 0.000054799 -0.000030597 0.000019161 -0.000053890 0.000050513 0.000032102 0.000020211 0.000005479 -0.000010875 -0.000011549 -0.000005295 0.000006451 -0.000006309 0.000001335 -0.000003470 0.000002813 -0.000002362 0.000010071 0.000015635 -0.000000160 -0.000009404 0.000001541 0.000000267 0.000002112 0.000013102 -0.000004597 0.000007354 -0.000003182 0.000004757 -0.000006717 -0.000012832 0.000002984 -0.000010487 -0.000009986 0.000000427 0.000013775 -0.000009307 -0.000003187 0.000013013 0.000018160 0.000001298 -0.000001649 0.000004990 0.000000160 -0.000008452 0.000015268 -0.000023238 -0.000028330 -0.000009348 0.000001754 0.000000998 -0.000010218 -0.000004535 0.000011768 -0.000003522 -0.000008637 0.000017052 -0.000008367 0.000006038 -0.000008851 0.000001269 0.000001551 -0.000006112 0.000001549 0.000002678 0.000009112 0.000029572 0.000017548 0.000016999 0.000003749 0.000015687 -0.000016830 -0.000044193 0.000005954 -0.000026234 0.000003308 0.000013120 0.000006208 0.000026776 -0.000001692 0.000006947 0.000009571 -0.000003191 -0.000003577 0.000024925 -0.000016145 0.000010247 0.000000686 -0.000007668 -0.000021121 -0.000001289 200.14859999999993 AuxInfo=1/0/N:12,16,10,15,8,6,4,3,5,7,9,13,11,14,2,1/CRV:14.3,15.1/rA:44OO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10;;s1s2s13;s13;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000229387 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:12,16,10,15,8,6,4,3,5,7,9,13,11,14,2,1/CRV:14.3,15.1/rA:44OO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10;;s1s2s13;s13;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3912.inp" -scrdir="/scratch/" chk=000229387-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 000229387 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 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 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 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 1.0078250 1.0078250 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 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| 0.000175 0.000054 0.068747 0.026022 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.161506e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1019.1560617488 216 496 216 64 64 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 0 200.14859999999993 AuxInfo=1/0/N:12,16,10,15,8,6,4,3,5,7,9,13,11,14,2,1/CRV:14.3,15.1/rA:44OO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10;;s1s2s13;s13;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335246 0.000000 6.413656 6.885050 0.000000 7.653517 8.043535 1.545288 0.000000 5.072498 5.595714 1.545016 2.582360 0.000000 8.978925 9.355140 2.581050 1.545338 3.964501 0.000000 3.871873 4.554924 2.578931 3.963438 1.545509 5.159919 0.000000 10.236128 10.561704 3.965567 2.583819 5.166125 1.545309 6.509432 0.000000 2.498421 3.382146 3.959361 5.158270 2.576018 6.503974 1.546664 7.741884 0.000000 11.552578 11.875700 5.163112 3.966470 6.511292 2.582075 7.741922 1.545832 9.070860 0.000000 1.495667 2.771984 5.126452 6.476964 3.933851 7.707214 2.547708 9.042958 1.534120 10.289030 0.000000 12.812388 13.100060 6.506320 5.160955 7.743220 3.961203 9.070300 2.577143 10.318858 1.544029 11.610247 0.000000 2.400136 2.477315 8.486899 9.595997 7.051294 11.002912 6.033524 12.159891 4.560140 13.545974 3.793912 14.724272 0.000000 1.400231 1.253362 7.124245 8.299384 5.748710 9.657758 4.652608 10.868731 3.264732 12.213654 2.464802 13.437441 1.519973 0.000000 3.729699 2.951793 9.252233 10.232185 7.788227 11.677497 6.951707 12.736552 5.488567 14.161644 4.980194 15.261458 1.544647 2.555566 0.000000 4.932925 4.444021 10.698189 11.655967 9.210654 13.121941 8.378763 14.155168 6.878763 15.599873 6.308219 16.673973 2.557871 3.919160 1.542657 0.000000 6.564781 7.336014 1.110384 2.179345 2.179437 2.802994 2.805080 4.246997 4.240696 5.271544 5.233607 6.676939 8.788090 7.446751 9.702020 11.109694 0.000000 6.618234 6.803109 1.110258 2.180088 2.180440 2.814643 2.808485 4.256716 4.255296 5.286868 5.251163 6.691131 8.650184 7.208331 9.376222 10.870152 1.776070 0.000000 7.709631 8.325641 2.180395 1.110379 2.806179 2.179751 4.248139 2.811569 5.265544 4.253031 6.648916 5.276744 9.631484 8.436585 10.287671 11.643895 2.539246 3.095883 0.000000 7.766977 7.872492 2.180632 1.110149 2.817575 2.180492 4.257970 2.814266 5.288954 4.257238 6.672225 5.282307 9.519929 8.239825 9.996547 11.431556 3.095484 2.531986 1.775883 0.000000 5.164762 6.003771 2.179585 2.810295 1.110138 4.248230 2.180292 5.280470 2.794655 6.684957 4.217614 7.816728 7.109030 5.954412 7.871745 9.205878 2.534541 3.095628 2.576549 3.142883 0.000000 5.226670 5.333609 2.181205 2.814984 1.109683 4.260135 2.179827 5.293173 2.810751 6.701851 4.233560 7.833971 6.932075 5.647439 7.461017 8.909972 3.095941 2.536582 3.130496 2.594353 1.776295 0.000000 9.130815 9.301191 2.810116 2.180181 4.256077 1.110404 5.281380 2.179987 6.692635 2.811242 7.794554 4.250982 11.135374 9.725682 11.783012 13.269621 3.124216 2.586812 3.095541 2.535790 4.786402 4.458120 0.000000 9.079275 9.685092 2.807614 2.179671 4.246304 1.110406 5.270680 2.179610 6.671511 2.808337 7.771691 4.247571 11.228244 9.890225 12.028532 13.450536 2.571355 3.138522 2.535283 3.095621 4.433207 4.788185 1.775839 0.000000 4.135727 5.223236 2.796513 4.240974 2.178472 5.260968 1.110395 6.672381 2.184645 7.800528 2.773893 9.180308 6.467368 5.148382 7.555590 8.914796 2.563700 3.117216 4.436766 4.782435 2.539718 3.093999 5.439285 5.135000 0.000000 4.191778 4.414068 2.814380 4.255334 2.178892 5.288212 1.109852 6.696556 2.184766 7.832872 2.782037 9.210305 6.247501 4.766409 7.099886 8.581865 3.140694 2.587154 4.786388 4.447883 3.094589 2.526478 5.173929 5.464823 1.778152 0.000000 10.327161 10.437806 4.258015 2.816200 5.292925 2.181419 6.698171 1.110303 7.835288 2.179750 9.189513 2.804326 12.106035 10.829273 12.554076 13.977076 4.786164 4.451174 3.138601 2.590327 5.470097 5.184608 2.535914 3.096298 7.034043 6.825578 0.000000 10.278610 10.778311 4.254436 2.813273 5.282190 2.181372 6.687305 1.110462 7.814272 2.179688 9.167492 2.802400 12.188132 10.974140 12.781196 14.145225 4.443749 4.791637 2.584036 3.137432 5.160493 5.467795 3.096589 2.537310 6.799456 7.046638 1.775820 0.000000 2.767363 2.899586 4.266480 5.300271 2.821660 6.709977 2.185404 7.850490 1.106396 9.231679 2.165315 10.411133 4.344237 3.051297 4.987397 6.445287 4.792277 4.465599 5.466476 5.196455 3.135140 2.602194 6.844066 7.048873 3.100494 2.535267 7.786549 7.963929 0.000000 2.691964 4.035835 4.247695 5.278625 2.812156 6.679915 2.184667 7.819499 1.107485 9.194984 2.166401 10.374109 4.663134 3.628995 5.623701 6.888370 4.429284 4.788805 5.150111 5.475448 2.573704 3.147353 7.040559 6.788160 2.539796 3.100332 7.959485 7.733828 1.784781 0.000000 11.624675 12.131304 5.274658 4.249038 6.680984 2.806652 7.810401 2.178230 9.185806 1.109339 10.331442 2.181941 13.723477 12.392190 14.446348 15.871107 5.146865 5.461015 4.441045 4.786283 6.798464 7.043789 3.130681 2.575529 7.710457 7.947500 3.093509 2.534301 9.474964 9.268044 0.000000 11.669510 11.831874 5.279644 4.252284 6.691140 2.808641 7.821838 2.178131 9.205502 1.109366 10.353130 2.181832 13.652305 12.265980 14.247327 15.722834 5.447457 5.167651 4.785492 4.447923 7.037475 6.827789 2.580841 3.129754 7.920329 7.754746 2.532636 3.093462 9.328058 9.458581 1.774502 0.000000 2.125928 2.437166 5.317676 6.720979 4.274636 7.864682 2.840467 9.244088 2.189200 10.429678 1.105333 11.787657 4.031531 2.576467 5.087359 6.478506 5.499410 5.208741 7.061675 6.845806 4.798590 4.456710 7.795416 7.982681 3.178373 2.621707 9.340758 9.495239 2.502858 3.093655 10.513020 10.376163 0.000000 2.058900 3.755353 5.278989 6.687421 4.256966 7.815099 2.817400 9.198960 2.195378 10.373083 1.103049 11.734864 4.418805 3.281543 5.763519 6.970597 5.150616 5.463188 6.805481 7.052508 4.444057 4.797588 7.943225 7.721685 2.587185 3.147593 9.473234 9.285904 3.097185 2.536317 10.297001 10.468466 1.812379 0.000000 12.887571 13.317306 6.724514 5.320847 7.862546 4.285056 9.238043 2.845997 10.414667 2.198392 11.747210 1.106581 14.790693 13.565119 15.342995 16.710122 6.838471 7.079118 5.202361 5.504729 7.778678 7.996196 4.816309 4.471142 9.309838 9.505588 3.169809 2.618382 10.539806 10.351753 2.547300 3.108458 12.024422 11.840971 0.000000 12.924442 13.039490 6.725321 5.319696 7.867412 4.283802 9.244415 2.842435 10.428307 2.198000 11.762932 1.106492 14.720009 13.445176 15.150028 16.563802 7.066346 6.851318 5.496912 5.206915 7.985550 7.801143 4.474509 4.812166 9.482527 9.341017 2.616598 3.161668 10.402950 10.519643 3.108292 2.549236 11.900976 11.988142 1.785482 0.000000 13.730647 14.019554 7.360217 6.100494 8.672528 4.780782 9.938419 3.540634 11.242692 2.204839 12.485356 1.105645 15.688861 14.374346 16.254618 17.681700 7.453412 7.469056 6.266445 6.271253 8.785163 8.803495 4.938684 4.936008 9.993502 10.026953 3.819820 3.820067 11.367882 11.328561 2.531578 2.529004 12.627404 12.568793 1.787236 1.787286 0.000000 2.848846 2.994720 9.156719 10.358303 7.785969 11.712581 6.626286 12.937338 5.233913 14.279554 4.196544 15.511501 1.110038 2.131912 2.181372 2.763047 9.379063 9.261895 10.432741 10.340402 7.893107 7.747691 11.800589 11.878781 6.946960 6.758909 12.929079 12.997310 5.147286 5.402103 14.410005 14.350383 4.310621 4.650636 15.603702 15.544292 16.447686 0.000000 2.452405 3.293781 8.498539 9.553927 7.028051 10.988543 6.088806 12.105333 4.569057 13.514920 3.932058 14.661043 1.104505 2.148823 2.206497 2.849007 8.731631 8.798082 9.464805 9.540809 6.915784 6.993955 11.227555 11.160457 6.429114 6.487918 12.101115 12.035363 4.488569 4.408959 13.648936 13.708415 4.442399 4.406648 14.646575 14.697979 15.641597 1.771025 0.000000 3.902919 3.116289 8.822037 9.672106 7.327561 11.153959 6.688686 12.120072 5.228223 13.580568 5.037350 14.608958 2.177670 2.829829 1.107121 2.183163 9.348997 9.005397 9.681148 9.366552 7.351242 6.903807 11.306975 11.566677 7.385135 6.911659 11.883657 12.127216 4.592522 5.281980 13.915504 13.705050 5.237958 5.905305 14.659900 14.454235 15.627332 3.093550 2.539543 0.000000 4.094723 2.683281 9.345191 10.356653 7.949832 11.753595 7.073933 12.839016 5.719818 14.226708 5.154590 15.349517 2.170905 2.738093 1.105281 2.189375 9.847708 9.339829 10.526383 10.067557 8.180315 7.555747 11.756540 12.149275 7.739117 7.050294 12.612897 12.976323 5.132754 6.052285 14.549225 14.227768 5.022740 6.008119 15.508300 15.200849 16.319462 2.548759 3.102873 1.770027 0.000000 5.853161 5.067696 11.314873 12.194018 9.826711 13.671028 9.093533 14.640739 7.615302 16.100609 7.162023 17.121926 3.521579 4.742208 2.196713 1.104969 11.806146 11.462445 12.195798 11.880027 9.839983 9.419713 13.801058 14.071475 9.713759 9.260056 14.386319 14.642104 7.059021 7.649707 16.435877 16.209726 7.274460 7.902412 17.168192 16.945625 18.142701 3.787576 3.856911 2.523341 2.539424 0.000000 5.199567 4.753092 11.249126 12.302023 9.799024 13.731892 8.831729 14.836895 7.363599 16.248508 6.582252 17.379987 2.830092 4.215979 2.199010 1.106549 11.600107 11.369281 12.330986 12.129057 9.845071 9.566476 13.837259 14.011998 9.291100 8.969945 14.699938 14.860992 7.024471 7.438104 16.479694 16.336215 6.669266 7.150781 17.444465 17.303672 18.364721 2.578717 3.227084 3.109650 2.552448 1.785891 0.000000 5.033046 5.006696 10.804599 11.717997 9.287098 13.208887 8.511844 14.206214 6.973400 15.672821 6.475754 16.716753 2.822859 4.265901 2.201474 1.106424 11.163941 11.084625 11.602288 11.542490 9.151054 9.048915 13.445800 13.494782 8.981583 8.849975 14.067965 14.110936 6.628242 6.807249 15.908375 15.871482 6.821959 7.046833 16.680612 16.640413 17.739722 3.108054 2.666796 2.556515 3.115340 1.785986 1.786734 0.000000 C14H28O2 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 0 200.14859999999993 AuxInfo=1/0/N:12,16,10,15,8,6,4,3,5,7,9,13,11,14,2,1/CRV:14.3,15.1/rA:44OO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s10;;s1s2s13;s13;s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7893726 0.0818594 0.0800294 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57036 LenC2= 8523 LenP2D= 26432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.24D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 198 198 198 198 198 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -699.330192044868 -699.495057634249 -0.164865589381 -699.604543152160 -0.109485517911 -698.701855997298 0.902687154862 -699.722743759327 -1.020887762029 -699.793185129598 -0.070441370271 -699.807653199685 -0.014468070088 -699.808224925099 -0.000571725413 -699.808278659469 -0.000053734370 -699.808119709850 0.000158949618 -699.808119478594 0.000000231257 -699.808119877804 -0.000000399211 -699.808119951992 -0.000000074187 -699.808119971141 -0.000000019150 -699.808119973140 -0.000000001999 -699.808119973205 -0.000000000065 -699.808119973188 0.000000000017 -699.808119973 17 6.960449035528e+02 -3.666297755883e+03 1.251288670609e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905380. IVT= 161566 IEndB= 161566 NGot= 939524096 MDV= 664727765 LenX= 664727765 LenY= 664680668 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= 23436 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279756660. 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= 23436 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= 9.73D-15 1.00D-09 XBig12= 1.41D+02 3.76D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 9.73D-15 1.00D-09 XBig12= 1.96D+01 9.69D-01. 132 vectors produced by pass 2 Test12= 9.73D-15 1.00D-09 XBig12= 6.22D-02 1.97D-02. 130 vectors produced by pass 3 Test12= 9.73D-15 1.00D-09 XBig12= 2.02D-05 3.80D-04. 47 vectors produced by pass 4 Test12= 9.73D-15 1.00D-09 XBig12= 7.12D-10 2.20D-06. 3 vectors produced by pass 5 Test12= 9.73D-15 1.00D-09 XBig12= 2.27D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 576 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.205 6.208 138.883 -1.085 1.905 133.081 244.321 8.870 226.627 -1.985 15.743 250.702 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2100.600S Fri Jan 5 14:38:04 2018 -18.79813 -18.75426 -10.02180 -9.94794 -9.90815 -9.89483 -9.89454 -9.89400 -9.88845 -9.88590 -9.88529 -9.88442 -9.88401 -9.88348 -9.88284 -9.87702 -0.99845 -0.92217 -0.73481 -0.72440 -0.71623 -0.69522 -0.66718 -0.64391 -0.61946 -0.58536 -0.55042 -0.53230 -0.51976 -0.51039 -0.50678 -0.48718 -0.44837 -0.42840 -0.42537 -0.41671 -0.40586 -0.39338 -0.39141 -0.37796 -0.37341 -0.36954 -0.36302 -0.35169 -0.35053 -0.34585 -0.32783 -0.32417 -0.31896 -0.31254 -0.30728 -0.29891 -0.29847 -0.29295 -0.28762 -0.28451 -0.28303 -0.27994 -0.27530 -0.27296 -0.26942 -0.26022 -0.24431 -0.22187 -0.03940 0.05347 0.08303 0.08801 0.08849 0.09140 0.09272 0.10604 0.11005 0.11339 0.12637 0.13108 0.13311 0.13398 0.14128 0.15133 0.15322 0.15658 0.15861 0.16329 0.16555 0.17104 0.17599 0.17776 0.18026 0.18128 0.18801 0.19089 0.19341 0.19581 0.19815 0.20124 0.20513 0.21108 0.21897 0.22334 0.22769 0.23252 0.23370 0.23998 0.24566 0.25014 0.26035 0.26209 0.26914 0.27624 0.28115 0.28404 0.29040 0.29924 0.30445 0.30636 0.30902 0.31065 0.31493 0.32205 0.33300 0.34138 0.34193 0.35574 0.35939 0.37692 0.37916 0.38858 0.39188 0.40409 0.41260 0.42654 0.43847 0.44419 0.45016 0.45728 0.47212 0.48567 0.49214 0.49716 0.50580 0.51278 0.51599 0.53072 0.54314 0.55223 0.57244 0.59177 0.64527 0.69063 0.69849 0.73599 0.75702 0.80941 0.82977 0.84269 0.84822 0.86208 0.87610 0.89870 0.91096 0.94526 0.95463 0.96005 0.96414 0.97263 0.98107 0.98787 1.00153 1.01727 1.02207 1.02542 1.02948 1.04475 1.07767 1.08163 1.08600 1.09954 1.10821 1.12059 1.12826 1.13052 1.13834 1.16249 1.17324 1.17585 1.17705 1.18594 1.19832 1.20361 1.22428 1.25042 1.29209 1.32923 1.36443 1.42122 1.45466 1.54748 1.67977 1.74401 22.39457 22.47763 22.52751 22.54715 22.56465 22.59378 22.62203 22.63225 22.64679 22.66025 22.66578 22.67873 22.68876 22.69397 41.51674 41.54876 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 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 H H -0.261570 -0.245522 -0.382153 -0.382683 -0.385271 -0.371999 -0.375287 -0.353720 -0.377417 -0.356259 -0.322195 -0.696609 -0.487022 0.252986 -0.350100 -0.682738 0.191972 0.195368 0.191683 0.194105 0.194199 0.200654 0.190195 0.188851 0.189976 0.200865 0.188428 0.187413 0.231987 0.207374 0.194555 0.194999 0.229993 0.222150 0.209589 0.209903 0.215114 0.231648 0.239384 0.207650 0.228926 0.222420 0.208493 0.209662 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 O O C C C C C C C C C C C C C C -0.261570 -0.245522 0.005188 0.003105 0.009583 0.007048 0.015554 0.022122 0.061944 0.033295 0.129948 -0.062004 -0.015990 0.252986 0.086475 -0.042163 0.00000 -1.69602972e-01 -2.02538580e-01 -5.61291282e-01 2.12205111e+02 6.20817236e+00 1.38883207e+02 -1.08486084e+00 1.90506235e+00 1.33081126e+02 -12.7025 -1.3768 -0.0008 -0.0006 0.0002 5.1122 7.2096 15.9308 18.3905 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 1.6340 15.3890 18.0410 29.3416 37.6829 54.0340 68.1087 68.5259 88.2725 108.4426 111.1245 126.4937 142.4186 145.1212 147.8670 188.3111 214.4949 231.6965 234.1654 290.5116 308.5352 317.2186 349.3883 405.4412 436.0272 486.8457 500.9207 584.1571 664.7104 718.5545 723.3190 735.9752 739.9431 758.3358 791.9992 827.2581 849.3125 867.4425 887.9471 889.1239 908.9649 951.2326 972.0090 987.7681 1000.0940 1022.9779 1028.9842 1053.0393 1054.3290 1066.1374 1079.9250 1080.1870 1083.7513 1088.3695 1109.4562 1123.7483 1143.1009 1168.0974 1187.0507 1210.1094 1216.6039 1221.7030 1245.5636 1248.1116 1274.1204 1277.2621 1278.2494 1279.3346 1287.3574 1290.9838 1295.8802 1298.3326 1300.1248 1310.5945 1337.3741 1352.5782 1354.4008 1356.0627 1359.4773 1373.2970 1387.9928 1393.2522 1443.6724 1451.9141 1459.2594 1459.4899 1463.4708 1465.6055 1470.0177 1474.7160 1475.7584 1477.2784 1478.6583 1481.7487 1486.5854 1486.9073 1488.9544 1639.5960 2948.3822 2949.1775 2951.7968 2953.5157 2957.6412 2963.8613 2967.4651 2971.2328 2974.0315 2978.3432 2982.0994 2987.1959 2990.5341 2994.6882 2998.7834 3003.5819 3016.8421 3017.8675 3029.6958 3040.0022 3041.0047 3053.4242 3059.1122 3067.8515 3070.0800 3077.0644 3079.9200 3097.5181 2.4427 2.5895 2.7922 2.4296 4.3108 2.7579 3.3499 1.6073 2.9876 1.9221 2.2856 3.1350 2.5447 2.1473 2.6414 3.8086 3.5397 1.0871 1.1035 3.0898 4.6978 3.2127 3.4378 3.2622 3.4171 3.0416 3.2170 3.6260 3.8690 1.0604 1.0749 1.0940 1.1696 1.1346 1.2323 2.8233 1.4499 1.3633 1.9174 2.1584 1.2547 3.5025 1.2270 4.9098 4.0577 1.1020 3.7094 2.8983 2.5490 2.9214 2.3022 2.0879 2.2496 2.0749 2.3705 2.9334 2.6374 1.8134 1.6921 1.2766 1.4470 1.3412 1.2992 1.3161 1.2341 1.2154 1.2252 1.0546 1.0544 1.1406 1.1024 1.2449 1.1719 1.3310 1.4047 1.5492 1.6310 1.6472 1.6259 1.4143 1.2175 1.2157 1.0874 1.0928 1.0739 1.0722 1.0683 1.0734 1.0800 1.0504 1.0824 1.0436 1.0437 1.0867 1.0797 1.0901 1.0954 9.1796 1.0588 1.0587 1.0593 1.0590 1.0593 1.0590 1.0587 1.0363 1.0365 1.0650 1.0963 1.0967 1.0635 1.0970 1.0620 1.1020 1.1039 1.0577 1.1047 1.1045 1.0964 1.1036 1.0974 1.1007 1.0993 1.0992 1.1009 1.1085 0.0000 0.0004 0.0005 0.0012 0.0036 0.0047 0.0092 0.0044 0.0137 0.0133 0.0166 0.0296 0.0304 0.0266 0.0340 0.0796 0.0960 0.0344 0.0357 0.1536 0.2635 0.1905 0.2473 0.3159 0.3828 0.4248 0.4756 0.7290 1.0072 0.3226 0.3313 0.3491 0.3773 0.3844 0.4554 1.1384 0.6162 0.6044 0.8907 1.0053 0.6108 1.8672 0.6830 2.8224 2.3912 0.6794 2.3140 1.8936 1.6695 1.9564 1.5819 1.4354 1.5567 1.4481 1.7191 2.1825 2.0304 1.4578 1.4048 1.1014 1.2619 1.1795 1.1876 1.2080 1.1804 1.1683 1.1794 1.0170 1.0295 1.1200 1.0907 1.2363 1.1671 1.3470 1.4803 1.6698 1.7628 1.7846 1.7705 1.5715 1.3820 1.3904 1.3353 1.3572 1.3473 1.3457 1.3480 1.3585 1.3751 1.3459 1.3888 1.3419 1.3445 1.4058 1.4058 1.4200 1.4309 14.5394 5.4229 5.4253 5.4378 5.4429 5.4597 5.4812 5.4928 5.3903 5.4015 5.5660 5.7440 5.7659 5.6038 5.7965 5.6267 5.8575 5.9194 5.6755 5.9746 6.0143 5.9736 6.0622 6.0505 6.1035 6.1046 6.1320 6.1528 6.2666 0.0246 0.1915 0.5986 0.0904 1.0975 0.0075 0.1956 0.0714 0.8642 0.0704 0.1550 1.1621 0.8088 0.0317 0.5866 0.6519 1.4116 0.0121 0.0005 11.9301 9.0758 1.5077 1.7984 2.0150 0.4130 0.7330 0.6674 8.0243 5.9425 15.8806 0.1291 6.5504 14.1208 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