Gaussian 09 GINC-KIMIK2032 CBGUSER 000076088 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 219.14700319999992 0 1 AuxInfo=1/0/N:14,12,10,8,6,4,5,7,9,11,13,17,16,15,1,3,2/CRV:14.3,16.1/rA:44FOO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2s3s13;s2;s1s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24780.inp" -scrdir="/scratch/" chk=000076088.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 000076088 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 19 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 18.9984033 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 15 16 15 5 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 15 36 37 38 39 40 17 41 42 43 44 1.3613 1.3661 1.4313 1.2234 1.5299 1.5318 1.0971 1.0969 1.5304 1.0967 1.0965 1.5328 1.0974 1.0976 1.5301 1.0967 1.0969 1.5307 1.0969 1.0968 1.5319 1.0968 1.0967 1.5311 1.097 1.0971 1.5286 1.0974 1.0974 1.5208 1.0965 1.0966 1.5127 1.096 1.0961 1.0945 1.0946 1.0944 1.5123 1.0956 1.0952 1.0937 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 14 14 34 11 11 11 15 15 36 12 12 12 38 38 39 2 2 3 2 2 2 17 17 41 1 1 1 16 16 43 2 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 38 39 40 39 40 40 3 13 13 17 41 42 41 42 42 16 43 44 43 44 44 115.5024 113.5167 109.1496 109.5264 108.6205 109.0683 106.7335 111.218 109.605 109.3986 109.4387 109.9166 107.1753 116.0319 108.6452 108.4242 108.7655 108.2732 106.2742 111.3307 109.6745 109.4577 109.5988 109.5249 107.1604 113.4231 109.1743 108.7616 109.1038 109.3963 106.767 111.2215 109.6076 109.7105 109.4218 109.5834 107.2082 113.2828 109.2526 109.0905 109.316 108.9261 106.7652 112.4683 109.549 109.4875 109.4143 109.2816 106.4593 113.648 109.3108 109.2648 108.7072 108.865 106.8198 113.2221 109.5664 109.234 107.8723 108.0398 108.8082 110.8608 110.8757 110.3634 108.2858 108.1833 108.1749 125.8419 108.9336 125.2101 108.7873 108.806 109.6575 109.594 110.0412 109.9284 108.6172 107.2377 108.2325 111.3987 111.5538 109.6478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 15 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 11 11 36 36 37 37 2 2 2 41 41 41 42 42 42 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 15 15 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 3 13 17 41 42 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 38 39 40 38 39 40 38 39 40 2 3 2 3 2 3 1 43 44 1 43 44 1 43 44 0.0104 -178.6662 -180.0 -60.6561 59.6087 -176.2106 -55.0626 62.1799 -54.8967 66.2514 -176.5061 61.6248 -177.2271 -59.9847 176.3426 -60.7932 54.3028 54.7328 177.597 -67.3069 -61.239 61.6251 176.7212 -178.6666 59.8635 -57.4358 60.0879 -61.3819 -178.6812 -57.3597 -178.8295 63.8712 -177.4921 -55.6038 60.5436 59.7069 -178.4048 -62.2574 -55.3725 66.5158 -177.3368 178.6074 57.4766 -59.9897 -59.8787 178.9905 61.5243 57.4158 -63.7151 178.8187 -176.3123 61.5654 -54.8067 61.7601 -60.3622 -176.7343 -54.7023 -176.8246 66.8033 -178.864 59.2282 -57.1688 -57.6243 -179.5321 64.0709 59.6588 -62.249 -178.646 178.8181 57.1872 -59.3815 -59.095 179.2741 62.7054 57.2203 -64.4107 179.0207 179.6119 59.1533 -59.9506 -58.4039 -178.8625 62.0336 57.7997 -62.6589 178.2372 60.1037 -60.2072 179.9486 -177.93 61.7591 -58.085 -61.9186 177.7705 57.9263 176.2377 -2.4493 -62.3459 118.9671 55.1239 -123.5631 61.3646 -56.5309 -179.4239 -57.4862 -175.3817 61.7253 -178.4815 63.623 -59.27 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 12246 NPrTT= 60469 LenC2= 8692 LenP2D= 27091. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.16D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00088 0.00177 0.00254 0.00330 0.00351 0.00354 0.00361 0.00370 0.00371 0.00393 0.00486 0.00496 0.02146 0.03416 0.03431 0.03441 0.03451 0.03459 0.03465 0.03487 0.03528 0.03534 0.03622 0.04466 0.04767 0.04785 0.04798 0.04804 0.04806 0.04807 0.04815 0.04832 0.04860 0.05166 0.05364 0.05536 0.05612 0.05740 0.05862 0.06325 0.08288 0.08384 0.08443 0.08446 0.08455 0.08458 0.08459 0.08471 0.08480 0.09587 0.11328 0.12157 0.12212 0.12264 0.12281 0.12287 0.12290 0.12294 0.12298 0.12311 0.13191 0.13360 0.15857 0.15971 0.16007 0.16027 0.16163 0.20529 0.21709 0.21888 0.21901 0.21906 0.21909 0.21911 0.21946 0.22091 0.22162 0.22444 0.22692 0.24272 0.25014 0.26125 0.29034 0.29195 0.29288 0.29322 0.29364 0.29402 0.29427 0.29507 0.29718 0.30231 0.30609 0.32277 0.33945 0.33950 0.33970 0.33989 0.33994 0.34005 0.34016 0.34018 0.34025 0.34032 0.34035 0.34043 0.34046 0.34051 0.34055 0.34064 0.34066 0.34070 0.34108 0.34124 0.34255 0.34281 0.34292 0.34308 0.34377 0.35399 0.35903 0.39910 0.45624 0.52206 0.93499 RFO step: Lambda=-1.07203734D-08. 1 2 3 0.00313340 0.00000601 0.00000000 0.00000495 0.00000004 0.00000004 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 2.76189 2.65471 2.80634 2.36490 2.92023 2.92034 2.09812 2.09806 2.92014 2.09825 2.09806 2.92037 2.09825 2.09822 2.92002 2.09761 2.09756 2.92011 2.09858 2.09822 2.91831 2.09832 2.09839 2.92106 2.09830 2.09855 2.91243 2.09280 2.09096 2.91764 2.09627 2.09663 2.86825 2.09592 2.09098 2.09110 2.09119 2.08947 2.86192 2.08668 2.09203 2.08656 2.08962 2.01774 1.97945 1.90741 1.90613 1.90526 1.90788 1.85349 1.97688 1.90769 1.90601 1.90713 1.90799 1.85413 1.97774 1.90821 1.90607 1.90644 1.90766 1.85360 1.97783 1.90624 1.90809 1.90749 1.90628 1.85382 1.98032 1.90717 1.90605 1.90530 1.90763 1.85306 1.97006 1.90485 1.90617 1.91074 1.91359 1.85487 1.97803 1.90730 1.90946 1.90606 1.90557 1.85325 1.95833 1.91482 1.91914 1.91032 1.90735 1.85076 1.97344 1.90449 1.90505 1.91236 1.91100 1.85364 1.97510 1.92663 1.94537 1.87454 1.89377 1.84232 1.93652 1.93791 1.94702 1.87738 1.88123 1.88095 2.13545 1.92791 2.21976 1.87720 1.91318 1.90215 1.94761 1.93294 1.89039 1.92051 1.87091 1.86475 1.94580 1.92573 1.93362 -0.04015 3.09084 -3.07464 -0.95409 1.11207 -3.09822 -0.96736 1.05422 -0.96821 1.16265 -3.09895 1.05252 -3.09981 -1.07822 -3.09801 -0.96706 1.05422 1.05396 -3.09827 -1.07699 -0.96654 1.16441 -3.09750 -3.11047 1.04181 -0.97976 1.04155 -1.08936 -3.11093 -0.98083 -3.11174 1.14988 -3.09299 -0.96252 1.05753 1.05826 -3.09446 -1.07441 -0.96292 1.16756 -3.09559 -3.12526 1.02911 -0.99186 -0.99505 -3.12386 1.13835 1.02620 -1.10260 -3.12358 -3.11354 1.03965 -0.98260 1.03813 -1.09186 -3.11412 -0.98175 -3.11175 1.14919 -3.13774 1.01801 -1.01104 -1.01225 -3.13969 1.11445 1.01622 -1.11122 -3.14027 -3.12054 1.02974 -0.98897 -0.98985 -3.12276 1.14172 1.02954 -1.10337 -3.12207 3.09247 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0.00000 0.00002 -0.00008 0.00006 0.00000 0.00000 0.00001 0.00003 -0.00012 0.00009 0.00011 0.00004 -0.00005 -0.00012 0.00001 0.00003 0.00026 0.00045 -0.00162 -0.00158 -0.00148 0.00151 0.00146 0.00146 0.00147 0.00143 0.00142 0.00148 0.00144 0.00143 0.00033 0.00042 0.00038 0.00031 0.00040 0.00036 0.00034 0.00043 0.00039 0.00159 0.00161 0.00157 0.00157 0.00159 0.00156 0.00163 0.00165 0.00162 -0.00001 -0.00003 -0.00004 -0.00011 -0.00012 -0.00014 -0.00008 -0.00009 -0.00011 0.00181 0.00170 0.00176 0.00176 0.00164 0.00170 0.00180 0.00168 0.00175 -0.00096 -0.00093 -0.00093 -0.00095 -0.00092 -0.00093 -0.00091 -0.00089 -0.00089 0.00132 0.00135 0.00135 0.00138 0.00141 0.00141 0.00131 0.00135 0.00134 -0.00060 -0.00060 -0.00061 -0.00062 -0.00062 -0.00063 -0.00062 -0.00062 -0.00063 0.00194 0.00168 0.00178 0.00189 0.00163 0.00173 0.00193 0.00167 0.00177 -0.00029 -0.00029 -0.00029 -0.00028 -0.00028 -0.00027 -0.00027 -0.00027 -0.00026 0.00184 0.00204 0.00207 0.00227 0.00198 0.00218 0.00010 0.00007 0.00011 0.00008 0.00005 0.00009 0.00004 0.00000 0.00005 2.76187 2.65473 2.80634 2.36490 2.92021 2.92033 2.09814 2.09806 2.92016 2.09826 2.09808 2.92034 2.09827 2.09823 2.92002 2.09761 2.09756 2.92009 2.09860 2.09822 2.91832 2.09833 2.09841 2.92106 2.09831 2.09856 2.91239 2.09279 2.09096 2.91764 2.09627 2.09663 2.86825 2.09590 2.09102 2.09110 2.09119 2.08947 2.86199 2.08667 2.09202 2.08656 2.08963 2.01785 1.97943 1.90747 1.90613 1.90521 1.90791 1.85347 1.97697 1.90770 1.90599 1.90704 1.90799 1.85412 1.97776 1.90826 1.90602 1.90648 1.90765 1.85356 1.97770 1.90623 1.90816 1.90755 1.90630 1.85382 1.98032 1.90717 1.90608 1.90528 1.90764 1.85304 1.97021 1.90479 1.90615 1.91078 1.91348 1.85484 1.97802 1.90730 1.90948 1.90605 1.90559 1.85325 1.95817 1.91484 1.91919 1.91037 1.90743 1.85073 1.97342 1.90452 1.90503 1.91235 1.91101 1.85365 1.97519 1.92671 1.94528 1.87465 1.89365 1.84224 1.93653 1.93790 1.94702 1.87738 1.88123 1.88095 2.13547 1.92784 2.21982 1.87720 1.91318 1.90215 1.94764 1.93281 1.89048 1.92061 1.87095 1.86470 1.94568 1.92574 1.93365 -0.03989 3.09129 -3.07626 -0.95567 1.11060 -3.09671 -0.96590 1.05568 -0.96674 1.16408 -3.09753 1.05400 -3.09837 -1.07679 -3.09768 -0.96664 1.05460 1.05427 -3.09787 -1.07664 -0.96620 1.16484 -3.09711 -3.10888 1.04342 -0.97819 1.04312 -1.08777 -3.10937 -0.97920 -3.11009 1.15149 -3.09300 -0.96254 1.05749 1.05815 -3.09458 -1.07455 -0.96300 1.16746 -3.09569 -3.12345 1.03081 -0.99010 -0.99329 -3.12222 1.14005 1.02800 -1.10092 -3.12183 -3.11450 1.03872 -0.98353 1.03718 -1.09279 -3.11504 -0.98267 -3.11263 1.14830 -3.13642 1.01936 -1.00970 -1.01087 -3.13828 1.11586 1.01753 -1.10988 -3.13893 -3.12114 1.02914 -0.98958 -0.99047 -3.12338 1.14109 1.02892 -1.10399 -3.12270 3.09441 0.99272 -1.04871 -1.05882 3.12267 1.08124 0.96098 -1.14071 3.10104 1.04389 -1.04302 -3.14145 -3.11078 1.08550 -1.01293 -1.08432 3.11195 1.01353 2.94996 -0.20267 -1.20217 1.92838 0.78146 -2.37117 1.31161 -0.76187 -2.91819 -0.78732 -2.86079 1.26608 -2.89479 1.31493 -0.84139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.016607 0.003133 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.515941e-08 Optimization completed on the basis of negligible forces. -- 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 15 16 15 5 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 13 32 33 14 34 35 15 36 37 38 39 40 17 41 42 43 44 1.4615 1.4048 1.485 1.2515 1.5453 1.5454 1.1103 1.1102 1.5453 1.1103 1.1102 1.5454 1.1103 1.1103 1.5452 1.11 1.11 1.5453 1.1105 1.1103 1.5443 1.1104 1.1104 1.5458 1.1104 1.1105 1.5412 1.1075 1.1065 1.5439 1.1093 1.1095 1.5178 1.1091 1.1065 1.1066 1.1066 1.1057 1.5145 1.1042 1.1071 1.1042 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 5 5 5 6 6 18 4 4 4 7 7 20 4 4 4 8 8 22 5 5 5 9 9 24 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 10 10 10 14 14 34 11 11 11 15 15 36 12 12 12 38 38 39 2 2 3 2 2 2 17 17 41 1 1 1 16 16 43 2 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 15 36 37 36 37 37 38 39 40 39 40 40 3 13 13 17 41 42 41 42 42 16 43 44 43 44 44 115.6081 113.4143 109.2866 109.2133 109.1632 109.3132 106.197 113.2667 109.3026 109.2063 109.2704 109.3198 106.2336 113.3163 109.3326 109.21 109.2312 109.3009 106.2032 113.321 109.2193 109.3257 109.2912 109.2217 106.216 113.4637 109.2728 109.2088 109.1655 109.2994 106.1725 112.8759 109.1398 109.2153 109.4771 109.6407 106.2759 113.3328 109.2805 109.4042 109.2093 109.1813 106.1836 112.204 109.7112 109.9588 109.4533 109.2831 106.0406 113.0697 109.1193 109.1514 109.5701 109.492 106.206 113.165 110.3876 111.4614 107.403 108.5048 105.5569 110.9546 111.0339 111.5558 107.5658 107.7866 107.7702 122.3525 110.4612 127.1831 107.5555 109.6174 108.9849 111.5899 110.7492 108.3115 110.037 107.1955 106.8421 111.4863 110.3364 110.7883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 15 15 15 6 6 6 18 18 18 19 19 19 5 5 5 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 10 10 10 34 34 34 35 35 35 11 11 36 36 37 37 2 2 2 41 41 41 42 42 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 15 15 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 3 13 17 41 42 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 14 34 35 14 34 35 14 34 35 15 36 37 15 36 37 15 36 37 38 39 40 38 39 40 38 39 40 2 3 2 3 2 3 1 43 44 1 43 44 1 43 -2.3003 177.092 -176.1638 -54.6653 63.7171 -177.5149 -55.4259 60.4024 -55.4744 66.6147 -177.557 60.3051 -177.6058 -61.7775 -177.5031 -55.4085 60.4021 60.3877 -177.5178 -61.7071 -55.3787 66.7159 -177.4735 -178.2166 59.6911 -56.1362 59.6763 -62.4159 -178.2432 -56.1974 -178.2896 65.8831 -177.2154 -55.1482 60.5918 60.6336 -177.2992 -61.5592 -55.1713 66.896 -177.364 -179.0644 58.9639 -56.8296 -57.0123 -178.9839 65.2226 58.7971 -63.1746 -178.968 -178.3927 59.5677 -56.2988 59.4804 -62.5592 -178.4257 -56.2502 -178.2899 65.8436 -179.7792 58.3275 -57.9284 -57.9975 -179.8909 63.8532 58.225 -63.6684 -179.9243 -178.7936 58.9996 -56.6637 -56.7143 -178.9212 65.4156 58.9884 -63.2184 -178.8816 177.1853 56.7822 -60.1891 -60.7743 178.8225 61.8513 54.9496 -65.4535 177.5753 59.8273 -59.7441 -179.975 -178.2184 62.2103 -58.0206 -62.1117 178.3169 58.086 168.9151 -11.7293 -68.9977 110.3579 44.6611 -135.9833 75.1437 -43.6555 -167.206 -45.1147 -163.9139 72.5357 -165.8614 75.3394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 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2.176837 11.733321 2.810749 5.118963 6.371055 5.148763 5.492570 4.435974 4.780896 7.031666 6.789001 2.573360 3.142694 7.728423 7.989454 3.098525 2.542120 9.259421 9.462124 0.000000 6.752240 4.106350 2.750496 5.277307 4.259706 6.698866 2.810694 7.818763 2.185343 9.216719 1.106487 10.382440 2.173913 11.756526 2.762690 5.142658 6.448264 5.420928 5.175344 4.797283 4.462760 6.844091 7.051725 3.118338 2.588289 7.894560 7.760357 2.544071 3.101425 9.468962 9.342231 1.768610 0.000000 16.707351 14.115400 13.016333 5.293556 6.685203 4.248407 7.837322 2.817078 9.201916 2.177882 10.390353 1.109298 11.728345 2.182131 12.925682 15.371134 16.529638 5.509890 5.161309 7.033280 6.787187 4.426048 4.778365 7.994236 7.748597 3.164506 2.576498 9.264863 9.460865 3.093317 2.525637 10.511790 10.336635 0.000000 16.815784 14.084717 12.999002 5.264843 6.689471 4.253516 7.804887 2.799385 9.202279 2.178439 10.359286 1.109488 11.723995 2.181264 12.906770 15.337692 16.496692 5.162122 5.402330 6.839162 7.042716 4.792119 4.463966 7.738036 7.887254 2.582372 3.096603 9.454968 9.321065 2.541555 3.093636 10.310711 10.431360 1.774400 0.000000 4.933795 2.707850 3.104662 6.669459 5.266187 7.813915 4.239317 9.183752 2.793294 10.381042 2.190066 11.731199 1.109114 12.947579 2.130936 4.070701 4.931969 7.015656 6.790038 5.460311 5.137117 7.722627 7.964186 4.772516 4.438095 9.434023 9.262736 2.562162 3.111638 10.500365 10.320759 3.100894 2.554843 11.782995 11.926487 0.000000 5.207780 2.537462 3.239161 6.718363 5.305959 7.848594 4.276403 9.237782 2.835459 10.412001 2.201702 11.783774 1.106500 12.977563 2.143402 3.983794 4.779997 6.846965 7.072544 5.201414 5.467314 7.942095 7.786654 4.466526 4.809689 9.338419 9.498019 3.159512 2.614279 10.365161 10.482455 2.548501 3.105330 11.981944 11.866119 1.764300 0.000000 17.961149 15.350199 14.579117 6.713237 7.868409 5.322747 9.228112 4.278386 10.429720 2.844666 11.768241 2.197785 12.976852 1.106561 14.299986 16.702907 17.723227 6.811425 7.061698 7.773810 8.035490 5.540531 5.187690 9.286323 9.486937 4.456835 4.807574 10.557552 10.361209 2.608916 3.180691 11.812215 11.984418 3.108283 2.546823 13.078701 12.974072 0.000000 17.860640 15.380245 14.596674 6.737701 7.866338 5.320079 9.257543 4.291745 10.431048 2.845255 11.797595 2.198825 12.982498 1.106609 14.318994 16.735626 17.755769 7.082146 6.879903 7.947518 7.812521 5.226320 5.463333 9.504078 9.373240 4.821542 4.490140 10.388122 10.489395 3.152409 2.628269 11.991119 11.903512 2.549755 3.108485 12.948766 13.082292 1.785549 0.000000 18.815159 16.200091 15.232327 7.361132 8.674046 6.100934 9.941429 4.781036 11.250074 3.540852 12.515632 2.204722 13.807673 1.105702 15.067178 17.503953 18.604922 7.469747 7.455029 8.784004 8.804663 6.282205 6.256800 10.019720 10.011937 4.943627 4.931493 11.345364 11.338862 3.814346 3.826551 12.578304 12.584304 2.530233 2.529531 13.887548 13.931289 1.787334 1.787186 0.000000 2.610286 2.127390 2.647889 10.280266 9.070772 11.628793 7.716461 12.851781 6.535226 14.196285 5.172121 15.428715 4.082680 16.762061 2.688629 1.104226 2.177980 10.376374 10.251811 9.318444 9.133722 11.685091 11.824772 7.864322 7.669259 12.915430 12.833516 6.623754 6.867164 14.351566 14.258583 5.397679 5.086610 15.409189 15.476625 4.232517 4.545539 16.924371 16.864238 17.627782 0.000000 3.392579 2.121465 2.734608 10.265875 9.077900 11.622282 7.701180 12.837923 6.561611 14.180104 5.161723 15.411819 4.143487 16.740235 2.745977 1.107057 2.169593 10.197087 10.380067 9.171518 9.328529 11.819634 11.688952 7.622142 7.832805 12.776143 12.941489 6.911272 6.691345 14.223486 14.353127 5.048936 5.336229 15.497017 15.358503 4.680813 4.290840 16.805992 16.935344 17.605926 1.792493 0.000000 2.075910 2.560706 4.640807 11.186343 9.793807 12.349600 8.667960 13.729419 7.257261 14.915679 6.214358 16.284298 4.784353 17.480979 3.935519 2.176638 1.104160 11.265894 11.446182 9.694280 9.873052 12.399486 12.277625 8.765559 8.997523 13.800261 13.940841 7.384650 7.110577 14.854890 14.958634 6.348153 6.653671 16.455547 16.347483 4.966671 4.505042 17.462930 17.566328 18.435996 3.089276 2.632513 0.000000 2.072516 3.383782 4.856405 12.230442 10.918023 13.498279 9.656574 14.807901 8.340064 16.079923 7.096896 17.386822 5.784952 18.655958 4.575738 2.163410 1.105780 12.279671 12.362936 10.953494 11.008504 13.567683 13.529578 9.724693 9.816305 14.846241 14.920316 8.470009 8.378605 16.101475 16.146471 7.191329 7.298014 17.477220 17.419317 5.969402 5.784851 18.706498 18.762507 19.570019 2.608377 2.442275 1.818954 0.000000 2.6580502 0.0614793 0.0606251 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= 200 200 201 201 201 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 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= 12246 NPrTT= 60469 LenC2= 8598 LenP2D= 26764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.22D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 198 199 201 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -798.478398351057 -798.642766376323 -0.164368025266 -798.798024935242 -0.155258558919 -797.651536405194 1.146488530049 -798.817400003997 -1.165863598804 -798.943117246246 -0.125717242249 -798.944632417796 -0.001515171550 -798.944994050735 -0.000361632938 -798.945027544375 -0.000033493640 -798.944661679453 0.000365864922 -798.944660744013 0.000000935441 -798.944661992399 -0.000001248386 -798.944662007275 -0.000000014877 -798.944662024210 -0.000000016935 -798.944662025185 -0.000000000974 -798.944662025210 -0.000000000025 -798.944662025212 -0.000000000002 -798.944662025 17 7.959931035079e+02 -4.100322184208e+03 1.388149963703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399654. IVT= 171854 IEndB= 171854 NGot= 939524096 MDV= 621819643 LenX= 621819643 LenY= 621769026 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.67979085e-01 -5.35619309e-02 -6.55184992e-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 9 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 -0.002147625 -0.048713030 0.052308017 -0.001319318 -0.019032467 -0.005775944 -0.009985909 0.041095606 0.007405958 0.007467228 -0.001287089 -0.001200430 0.003566968 0.008569621 0.001200219 0.000691538 -0.003092487 -0.001461046 -0.000578689 -0.010792996 -0.000521760 -0.004166373 0.000368831 0.000860894 -0.004904689 0.008692051 0.001296579 -0.000157896 0.002081894 0.001644156 -0.002215893 -0.000881932 0.000621561 -0.003059538 0.001311345 -0.000053371 0.004369209 0.005585214 0.000872222 0.002514715 -0.000824211 -0.000500954 0.032010632 -0.030245140 -0.006223110 -0.024118950 0.010181743 -0.000518372 0.005618200 0.029342555 -0.036563757 -0.000645173 0.006957808 -0.005012475 -0.000911755 0.004561238 0.007013931 0.000424196 -0.004535402 -0.006701854 -0.001037442 -0.006258095 0.005101034 0.000442633 -0.006866191 0.005268288 -0.000468829 -0.005030114 -0.007185784 0.000508409 0.005751179 -0.005018582 -0.000340119 0.004452180 0.006314427 -0.000078550 0.007028391 -0.005015475 0.001397100 0.004849968 0.007160042 0.000413936 -0.006296747 0.005214555 0.000680351 -0.004837316 -0.006769391 -0.000112186 -0.004206561 -0.007227975 -0.000072021 -0.007230954 0.004738886 0.000099486 0.005035244 -0.003754492 0.000153359 0.003889088 0.004764731 -0.001246316 0.004538981 0.006886229 -0.000816752 0.007214338 -0.004278383 -0.001373272 -0.008137911 0.001891469 -0.002070033 -0.007436899 -0.003547783 0.001280597 -0.003968253 -0.006490117 0.001198076 -0.006264801 0.004250238 0.007363518 0.002241219 0.000475156 -0.001733654 0.006162158 0.004383834 -0.001268436 0.008030315 -0.002817107 0.001451771 -0.000707740 -0.010552139 -0.006822503 0.008705369 -0.002482130 0.052308017 0.010524750 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -798.961616175721 -798.961638690329 -0.000022514608 -798.961638768581 -0.000000078251 -798.961638781692 -0.000000013112 -798.961638809245 -0.000000027553 -798.961638813500 -0.000000004255 -798.961638813529 -0.000000000029 -798.961638813529 0.000000000001 -798.961638814 8 7.948290785155e+02 -4.062850594607e+03 1.370212563333e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399654. IVT= 171854 IEndB= 171854 NGot= 939524096 MDV= 621819643 LenX= 621819643 LenY= 621769026 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13101 0.86139 1.02091 0.93358 1.41409 1.28467 1.20876 0.50943 0.44836 0.42395 1.13242 0.85925 0.95291 0.89868 0.96830 1.19017 1.25323 0.15196 0.39578 0.46216 1.13254 0.85916 0.97714 0.85670 1.30990 1.04942 1.01691 0.44633 0.22154 0.36672 1.17431 0.81421 0.72355 0.61900 0.85894 0.87843 0.91379 0.04927 0.14434 0.20859 1.17431 0.81421 0.72347 0.61916 0.85939 0.87804 0.91381 0.04971 0.14428 0.20803 1.17431 0.81421 0.72360 0.61862 0.85929 0.87875 0.91277 0.04921 0.14612 0.20581 1.17431 0.81421 0.72331 0.62064 0.85753 0.87839 0.91611 0.04755 0.14172 0.21138 1.17431 0.81422 0.72390 0.61773 0.85948 0.87933 0.91220 0.04660 0.14584 0.19892 1.17430 0.81422 0.72291 0.62188 0.85970 0.87864 0.91455 0.04604 0.13991 0.19704 1.17432 0.81423 0.72490 0.61170 0.85870 0.87914 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0.27241 0.51250 0.28998 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 F 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 -0.236143 -0.264875 -0.236346 -0.384432 -0.384402 -0.382700 -0.385161 -0.372529 -0.369185 -0.353762 -0.378239 -0.356411 -0.516867 -0.696736 0.243127 -0.244195 -0.212555 0.193374 0.194168 0.192871 0.193836 0.192508 0.191630 0.195405 0.196862 0.189237 0.190020 0.191844 0.191445 0.187393 0.187886 0.210708 0.222746 0.195255 0.194372 0.249514 0.246446 0.209519 0.209715 0.215030 0.254625 0.220180 0.217308 0.197517 0.00000 9.39230781e-02 8.99529824e-03 -7.98477393e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2387 0.0229 -2.0295 2.0436 -102.5187 -115.0131 -103.9885 -7.1493 15.4383 -0.0166 4.6547 -7.8397 3.1849 -7.1493 15.4383 -0.0166 -225.0542 -6.7622 0.9524 4.3183 100.5263 -115.9340 -37.1044 0.0432 -5.3622 -10.7753 -20418.7247 -524.8785 -217.4802 -752.1954 950.6707 67.9963 -17.9001 -6.2453 -5.3334 -3875.5867 -3490.4847 -110.6379 84.3321 38.6977 10.1634 0 -798.9616388 4.503E-9 4.636E-6 3.4606912,-5.8286159,2.3679247,-5.3152978,11.4780134,-0.0123536 C01 [X(C14H27F1O2)] 0.0939231 0.0089953 -0.7984774 @ -0.000005709 0.000006968 -0.000009256 -0.000012548 -0.000003961 -0.000003433 -0.000002258 0.000003754 -0.000003228 -0.000006002 -0.000003072 -0.000000583 0.000005315 0.000005027 0.000000303 0.000006544 0.000002614 0.000001600 -0.000001316 -0.000003236 -0.000000547 -0.000005027 -0.000008867 0.000000719 0.000002930 0.000005340 0.000001127 -0.000000813 0.000002241 0.000000487 -0.000009195 -0.000003309 -0.000000924 0.000000732 -0.000000420 -0.000000748 0.000005056 0.000010149 -0.000002371 -0.000001817 0.000000275 0.000001898 0.000027239 0.000006217 0.000003427 0.000004991 0.000008202 0.000007484 -0.000007437 -0.000015459 0.000011963 0.000003517 -0.000000460 -0.000002844 0.000000307 0.000002788 -0.000000719 -0.000001913 -0.000001805 -0.000001079 -0.000001245 -0.000000840 0.000004499 -0.000001693 -0.000002009 0.000002373 -0.000000881 -0.000003469 -0.000000627 -0.000000218 0.000000889 -0.000001652 0.000000964 0.000002291 -0.000001983 0.000001774 0.000003773 -0.000003084 0.000001016 0.000002281 -0.000000585 -0.000000381 -0.000000744 0.000004340 0.000000051 -0.000002685 -0.000000949 -0.000000874 -0.000003279 -0.000000241 0.000000473 -0.000001700 0.000002664 -0.000000425 0.000000767 -0.000002021 0.000001621 0.000003585 -0.000003170 0.000000098 0.000001646 -0.000000253 -0.000000084 0.000000270 -0.000002754 -0.000000333 0.000000096 0.000004404 -0.000001566 -0.000007282 0.000003496 -0.000000557 -0.000003863 -0.000000090 0.000000352 -0.000000477 0.000003229 0.000000538 -0.000000168 -0.000000717 0.000002664 0.000000626 -0.000003697 -0.000005010 -0.000006609 -0.000007241 0.000004930 0.000002331 0.000000108 -0.000003808 0.000001585 0.000000674 219.14700319999992 AuxInfo=1/0/N:14,12,10,8,6,4,5,7,9,11,13,17,16,15,1,3,2/CRV:14.3,16.1/rA:44FOO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2s3s13;s2;s1s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000076088 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H27FO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.14700319999992 0 1 AuxInfo=1/0/N:14,12,10,8,6,4,5,7,9,11,13,17,16,15,1,3,2/CRV:14.3,16.1/rA:44FOO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2s3s13;s2;s1s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12978.inp" -scrdir="/scratch/" chk=000076088-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 000076088 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 19 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 18.9984033 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000081 0.000017 0.086522 0.025552 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.014008e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1098.8473438379 224 516 224 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 219.14700319999992 AuxInfo=1/0/N:14,12,10,8,6,4,5,7,9,11,13,17,16,15,1,3,2/CRV:14.3,16.1/rA:44FOO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2s3s13;s2;s1s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.993369 0.000000 4.828215 2.328345 0.000000 11.558189 8.869943 7.903157 0.000000 10.164620 7.539129 6.837527 1.545321 0.000000 12.728199 10.121314 9.332339 1.545376 2.583439 0.000000 9.041601 6.305487 5.369786 2.581166 1.545274 3.964949 0.000000 14.099450 11.443036 10.460409 2.582047 3.965521 1.545391 5.163212 0.000000 7.618912 4.958937 4.444367 3.964138 2.581880 5.165287 1.545210 6.510207 0.000000 15.300119 12.704527 11.864386 3.965812 5.167554 2.584126 6.511193 1.545253 7.749365 0.000000 6.581589 3.773524 2.920982 5.155566 3.959582 6.504708 2.574452 7.737589 1.544302 9.071310 0.000000 16.656341 14.020019 13.027721 5.164457 6.512648 3.966760 7.745592 2.582495 9.077829 1.545759 10.319990 0.000000 5.131815 2.401668 2.483108 6.489344 5.142908 7.726258 3.945192 9.055650 2.561059 10.310283 1.541194 11.629993 0.000000 17.868355 15.281604 14.408650 6.506987 7.745051 5.161618 9.072555 3.961573 10.326863 2.577502 11.639319 1.543950 12.887769 0.000000 4.238902 1.404813 1.251450 7.707688 6.469895 9.037857 5.126991 10.289503 3.922456 11.612713 2.553325 12.871995 1.517814 14.184512 0.000000 2.438530 1.485049 2.731372 10.147129 8.881777 11.458381 7.566412 12.728949 6.311128 14.037633 4.993384 15.311229 3.776472 16.612024 2.445864 0.000000 1.461531 2.419860 4.215878 11.285990 9.936241 12.516746 8.724771 13.855782 7.358808 15.098955 6.189512 16.430030 4.805477 17.675270 3.719882 1.514461 0.000000 11.789993 8.975954 7.889672 1.110279 2.180397 2.178845 2.791030 2.828623 4.248395 4.249314 5.255764 5.295942 6.662592 6.682803 7.782352 10.198338 11.383125 0.000000 11.656166 9.027329 7.866565 1.110244 2.179420 2.180763 2.827675 2.791786 4.253722 4.254607 5.287982 5.266392 6.674253 6.686361 7.794969 10.237442 11.440501 1.775683 0.000000 10.242130 7.609837 7.161717 2.180654 1.110347 2.793841 2.180196 4.254345 2.824537 5.266267 4.253518 6.689966 5.272933 7.805633 6.662912 9.001276 9.958705 2.553192 3.095270 0.000000 10.056909 7.632873 7.082886 2.179331 1.110247 2.831166 2.180763 4.252542 2.798064 5.308171 4.246178 6.695650 5.250634 7.846648 6.633074 9.003336 9.988835 3.094991 2.517660 1.776165 0.000000 12.637476 10.186529 9.524331 2.181093 2.794204 1.110347 4.254368 2.179791 5.268042 2.834342 6.684374 4.260506 7.792922 5.301036 9.156833 11.552859 12.552575 3.095135 2.554754 3.074356 2.586527 0.000000 12.804553 10.179182 9.565478 2.179491 2.831269 1.110332 4.252325 2.180683 5.301539 2.792802 6.687543 4.250162 7.820974 5.260074 9.177730 11.552185 12.540520 2.516597 3.095329 2.586194 3.196603 1.775879 0.000000 9.340409 6.460040 5.380508 2.822771 2.179280 4.247216 1.110007 5.294750 2.180157 6.681875 2.794685 7.834421 4.231730 9.193346 5.255213 7.646705 8.853648 2.575929 3.183428 2.522902 3.095303 4.782290 4.413690 0.000000 9.172706 6.518721 5.291073 2.796612 2.180642 4.256239 1.109983 5.266760 2.179239 6.694559 2.807630 7.812432 4.237406 9.205789 5.243681 7.676467 8.919715 3.080381 2.587348 3.095882 2.548744 4.477165 4.788480 1.775477 0.000000 14.288049 11.522786 10.432741 2.789487 4.251361 2.180458 5.258300 1.110519 6.684057 2.178944 7.794573 2.821970 9.177261 4.250557 10.336749 12.763237 13.934275 2.580076 3.067785 4.475715 4.783543 3.095373 2.555085 5.155967 5.392845 0.000000 14.171792 11.566970 10.446546 2.830986 4.252633 2.179487 5.302503 1.110330 6.690740 2.180541 7.834972 2.798730 9.189618 4.248628 10.361270 12.806111 13.981782 3.196266 2.585225 4.786304 4.415139 2.516665 3.095263 5.522746 5.172551 1.775658 0.000000 7.488435 5.114731 4.808732 4.246123 2.816853 5.293761 2.178472 6.682698 1.110383 7.841828 2.182046 9.203542 2.789895 10.400128 4.193104 6.489537 7.443986 4.777240 4.420311 3.167675 2.575718 5.162042 5.514229 3.094489 2.526047 7.027694 6.782102 0.000000 7.703091 5.054020 4.930083 4.254853 2.801342 5.271524 2.179481 6.693603 1.110422 7.816000 2.184189 9.209936 2.794275 10.374126 4.226038 6.471428 7.377904 4.464759 4.789758 2.587590 3.098726 5.410576 5.173526 2.542202 3.094558 6.839728 7.044443 1.776827 0.000000 15.367507 12.747815 12.037063 4.248610 5.300149 2.826618 6.684302 2.180327 7.841531 1.110372 9.197042 2.179848 10.380251 2.795189 11.715872 14.108305 15.116445 4.410733 4.783020 5.165182 5.529209 3.191289 2.578990 6.772508 7.037994 2.523462 3.096056 8.002003 7.752426 0.000000 15.232899 12.764197 12.033699 4.262696 5.277649 2.803112 6.701679 2.182030 7.823676 1.110506 9.212133 2.179585 10.367625 2.812654 11.717246 14.125780 15.135557 4.790891 4.483523 5.407337 5.185034 2.598546 3.084324 7.042477 6.858704 3.096267 2.549632 7.760501 7.905854 1.775811 0.000000 6.987117 4.029304 2.956209 5.283774 4.248337 6.680704 2.810337 7.827740 2.182890 9.194406 1.107462 10.387896 2.176836 11.733321 2.810749 5.118963 6.371054 5.148764 5.492571 4.435974 4.780896 7.031666 6.789001 2.573360 3.142695 7.728423 7.989454 3.098525 2.542120 9.259421 9.462124 0.000000 6.752240 4.106350 2.750496 5.277307 4.259707 6.698867 2.810694 7.818764 2.185344 9.216719 1.106487 10.382440 2.173913 11.756526 2.762690 5.142658 6.448263 5.420929 5.175345 4.797284 4.462760 6.844091 7.051726 3.118338 2.588290 7.894560 7.760357 2.544071 3.101425 9.468962 9.342231 1.768610 0.000000 16.707351 14.115400 13.016333 5.293555 6.685203 4.248406 7.837321 2.817078 9.201916 2.177882 10.390353 1.109298 11.728345 2.182131 12.925682 15.371134 16.529637 5.509890 5.161308 7.033280 6.787186 4.426048 4.778366 7.994236 7.748596 3.164506 2.576498 9.264862 9.460865 3.093317 2.525637 10.511789 10.336634 0.000000 16.815785 14.084718 12.999002 5.264843 6.689472 4.253516 7.804887 2.799385 9.202280 2.178439 10.359286 1.109488 11.723995 2.181264 12.906771 15.337693 16.496692 5.162123 5.402329 6.839162 7.042716 4.792120 4.463966 7.738037 7.887253 2.582372 3.096603 9.454968 9.321066 2.541555 3.093636 10.310712 10.431361 1.774399 0.000000 4.933795 2.707849 3.104661 6.669459 5.266187 7.813916 4.239317 9.183752 2.793294 10.381042 2.190066 11.731200 1.109114 12.947579 2.130935 4.070701 4.931968 7.015657 6.790038 5.460312 5.137118 7.722628 7.964186 4.772516 4.438096 9.434023 9.262736 2.562162 3.111638 10.500366 10.320759 3.100894 2.554843 11.782995 11.926487 0.000000 5.207780 2.537462 3.239161 6.718364 5.305959 7.848595 4.276403 9.237782 2.835459 10.412001 2.201703 11.783775 1.106500 12.977563 2.143402 3.983794 4.779996 6.846965 7.072545 5.201414 5.467315 7.942095 7.786654 4.466526 4.809690 9.338420 9.498019 3.159512 2.614279 10.365162 10.482455 2.548501 3.105330 11.981944 11.866120 1.764299 0.000000 17.961149 15.350199 14.579117 6.713237 7.868409 5.322747 9.228112 4.278386 10.429720 2.844666 11.768241 2.197785 12.976853 1.106561 14.299986 16.702908 17.723226 6.811425 7.061698 7.773809 8.035490 5.540532 5.187691 9.286323 9.486937 4.456835 4.807574 10.557553 10.361209 2.608916 3.180691 11.812216 11.984418 3.108283 2.546822 13.078702 12.974072 0.000000 17.860641 15.380245 14.596674 6.737701 7.866339 5.320079 9.257543 4.291745 10.431048 2.845255 11.797595 2.198824 12.982498 1.106608 14.318994 16.735626 17.755769 7.082145 6.879903 7.947518 7.812521 5.226320 5.463333 9.504078 9.373240 4.821542 4.490140 10.388122 10.489396 3.152409 2.628270 11.991120 11.903512 2.549755 3.108484 12.948767 13.082292 1.785549 0.000000 18.815160 16.200091 15.232327 7.361132 8.674046 6.100934 9.941429 4.781036 11.250075 3.540853 12.515632 2.204722 13.807674 1.105703 15.067179 17.503953 18.604921 7.469747 7.455029 8.784004 8.804663 6.282205 6.256800 10.019720 10.011937 4.943627 4.931493 11.345365 11.338862 3.814346 3.826552 12.578304 12.584304 2.530233 2.529530 13.887548 13.931289 1.787334 1.787186 0.000000 2.610286 2.127390 2.647889 10.280267 9.070772 11.628793 7.716461 12.851781 6.535226 14.196285 5.172122 15.428715 4.082681 16.762061 2.688629 1.104226 2.177979 10.376375 10.251811 9.318444 9.133722 11.685091 11.824772 7.864323 7.669259 12.915430 12.833517 6.623754 6.867163 14.351566 14.258583 5.397679 5.086610 15.409189 15.476626 4.232517 4.545539 16.924371 16.864239 17.627782 0.000000 3.392579 2.121466 2.734608 10.265875 9.077900 11.622283 7.701180 12.837923 6.561611 14.180104 5.161723 15.411819 4.143487 16.740235 2.745977 1.107057 2.169592 10.197087 10.380067 9.171519 9.328529 11.819634 11.688952 7.622142 7.832805 12.776143 12.941489 6.911272 6.691345 14.223486 14.353126 5.048936 5.336229 15.497017 15.358503 4.680813 4.290840 16.805992 16.935344 17.605926 1.792493 0.000000 2.075910 2.560706 4.640807 11.186342 9.793806 12.349600 8.667959 13.729418 7.257260 14.915679 6.214358 16.284298 4.784353 17.480978 3.935518 2.176637 1.104160 11.265894 11.446182 9.694280 9.873051 12.399485 12.277625 8.765559 8.997523 13.800260 13.940841 7.384649 7.110576 14.854890 14.958634 6.348152 6.653670 16.455546 16.347483 4.966670 4.505041 17.462929 17.566328 18.435996 3.089275 2.632513 0.000000 2.072515 3.383782 4.856405 12.230442 10.918023 13.498279 9.656575 14.807901 8.340064 16.079923 7.096896 17.386822 5.784952 18.655958 4.575738 2.163409 1.105780 12.279671 12.362937 10.953495 11.008504 13.567683 13.529578 9.724693 9.816306 14.846241 14.920316 8.470009 8.378605 16.101475 16.146470 7.191329 7.298013 17.477220 17.419318 5.969402 5.784851 18.706498 18.762508 19.570019 2.608376 2.442276 1.818954 0.000000 C14H27FO2 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 0 219.14700319999992 AuxInfo=1/0/N:14,12,10,8,6,4,5,7,9,11,13,17,16,15,1,3,2/CRV:14.3,16.1/rA:44FOO1CCCCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s2s3s13;s2;s1s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.6580510 0.0614793 0.0606251 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= 12246 NPrTT= 60469 LenC2= 8598 LenP2D= 26764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.22D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 197 198 199 200 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -798.518428196191 -798.669813023128 -0.151384826937 -798.779326883877 -0.109513860749 -797.911879670867 0.867447213011 -798.879176717031 -0.967297046164 -798.950378215707 -0.071201498677 -798.961262216296 -0.010884000589 -798.961697424784 -0.000435208488 -798.961761411286 -0.000063986502 -798.961765189295 -0.000003778009 -798.961647864310 0.000117324986 -798.961647858728 0.000000005582 -798.961647947016 -0.000000088288 -798.961648021334 -0.000000074318 -798.961648027524 -0.000000006190 -798.961648027857 -0.000000000334 -798.961648027864 -0.000000000007 -798.961648028 17 7.948290890904e+02 -4.062850676823e+03 1.370212595867e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400034. IVT= 172234 IEndB= 172234 NGot= 939524096 MDV= 621819263 LenX= 621819263 LenY= 621768646 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323240725. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 1.47D+02 4.12D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 4.07D+01 1.59D+00. 132 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 1.27D-01 3.80D-02. 130 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 4.33D-05 7.21D-04. 53 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 2.05D-09 5.11D-06. 3 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 1.90D-13 4.99D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 582 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.167 -0.379 140.121 2.313 -1.996 124.983 245.909 -5.298 253.764 3.087 -6.121 220.056 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2145.500S Fri Jun 9 10:41:48 2017 -24.24641 -18.81011 -18.76472 -10.03163 -9.98431 -9.96942 -9.91469 -9.89489 -9.89108 -9.88667 -9.88509 -9.88480 -9.88370 -9.88310 -9.88250 -9.88221 -9.87669 -1.06557 -1.01162 -0.93447 -0.73890 -0.72655 -0.71701 -0.70257 -0.67887 -0.64833 -0.61444 -0.58730 -0.56328 -0.53441 -0.51533 -0.51301 -0.50717 -0.50460 -0.45774 -0.45053 -0.43488 -0.42351 -0.42124 -0.41247 -0.41063 -0.39660 -0.39081 -0.38129 -0.37627 -0.37135 -0.36164 -0.35631 -0.34112 -0.33940 -0.33040 -0.32155 -0.31821 -0.30849 -0.30153 -0.29337 -0.29092 -0.28910 -0.28719 -0.28586 -0.28036 -0.27635 -0.27391 -0.27074 -0.26843 -0.26229 -0.25205 -0.23106 -0.04880 0.02354 0.04928 0.07899 0.08464 0.08664 0.08943 0.09305 0.10001 0.10830 0.11414 0.11551 0.13148 0.13701 0.14042 0.14801 0.15015 0.15146 0.15671 0.16169 0.16558 0.16684 0.17294 0.17537 0.17930 0.18048 0.18226 0.18494 0.18955 0.19064 0.19649 0.19971 0.20116 0.20438 0.21364 0.22209 0.22469 0.23074 0.23589 0.24460 0.24641 0.24893 0.25229 0.25905 0.27220 0.27622 0.28187 0.28299 0.29537 0.30078 0.30316 0.30771 0.30960 0.31066 0.31515 0.31732 0.32267 0.33906 0.34812 0.35305 0.35797 0.37618 0.38312 0.38677 0.39129 0.39786 0.42005 0.42410 0.43658 0.43721 0.45076 0.46299 0.47148 0.48379 0.48644 0.49675 0.50364 0.50747 0.51776 0.53246 0.53599 0.55603 0.56129 0.59874 0.61673 0.67103 0.72413 0.73839 0.74410 0.78938 0.81486 0.82452 0.83938 0.85429 0.86398 0.86917 0.90750 0.92018 0.93142 0.93728 0.95454 0.96039 0.96291 0.97286 0.98235 0.99340 0.99417 1.00440 1.01769 1.02212 1.02322 1.05109 1.06971 1.08570 1.08600 1.09335 1.09758 1.10297 1.12150 1.13345 1.13969 1.16491 1.17145 1.17480 1.17676 1.18230 1.18741 1.19553 1.21372 1.23393 1.28244 1.32326 1.35339 1.41678 1.48603 1.56368 1.64083 1.72564 1.86364 22.40310 22.43239 22.49641 22.54210 22.55838 22.57347 22.59880 22.62370 22.64631 22.66446 22.67542 22.68604 22.69382 22.69566 41.50054 41.53597 52.94165 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 F 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 -0.236143 -0.264889 -0.236345 -0.384450 -0.384437 -0.382705 -0.385188 -0.372494 -0.369215 -0.353747 -0.378266 -0.356367 -0.516865 -0.696758 0.243130 -0.244161 -0.212548 0.193380 0.194174 0.192884 0.193851 0.192508 0.191630 0.195418 0.196875 0.189225 0.190011 0.191858 0.191460 0.187385 0.187877 0.210717 0.222757 0.195244 0.194360 0.249516 0.246447 0.209521 0.209717 0.215032 0.254617 0.220171 0.217303 0.197512 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 F O O C C C C C C C C C C C C C C -0.236143 -0.264889 -0.236345 0.003105 0.002298 0.001434 0.007105 0.006742 0.014103 0.021514 0.055208 0.033236 -0.020903 -0.062489 0.243130 0.230627 0.202266 0.00000 -9.55663324e-02 -2.01213098e-02 7.98083832e-01 2.19166949e+02 -3.79382040e-01 1.40120940e+02 2.31282664e+00 -1.99563686e+00 1.24983218e+02 -39.4441 -4.8362 -0.0013 0.0012 0.0014 1.5295 10.0183 13.9176 21.1482 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 -32.8142 12.0619 21.0379 32.3392 36.5884 49.9994 54.7040 70.4000 80.9150 89.8989 111.8561 119.6352 129.0472 140.4722 148.2451 150.5010 180.7832 192.7220 233.8844 247.3938 276.0924 301.6655 334.3852 400.3862 429.6049 453.8876 482.7477 500.9330 551.2291 684.5305 717.0445 722.0822 726.1826 739.4308 767.8218 809.1726 813.6252 834.6174 862.7165 887.9565 914.2786 919.6511 974.6229 982.3966 998.0218 1003.3330 1017.7977 1024.9661 1036.5378 1048.7637 1061.1885 1077.0405 1080.1138 1081.9544 1088.1126 1105.1319 1107.3684 1121.3485 1131.0350 1181.3129 1193.0350 1204.0591 1205.1823 1231.4699 1236.4443 1240.9913 1257.7000 1264.5568 1278.0545 1278.9092 1286.7258 1289.5311 1293.4704 1297.0120 1298.5073 1318.5458 1338.9719 1351.2224 1351.9974 1356.2625 1360.2721 1368.7341 1386.4153 1388.3032 1439.2066 1446.5957 1451.1240 1458.4609 1458.6846 1462.4752 1463.8084 1466.2644 1471.3531 1476.7297 1477.4639 1481.9819 1486.9356 1488.4836 1645.9942 2947.4083 2948.0781 2949.8833 2952.1019 2952.8331 2958.0775 2964.0265 2966.3598 2970.5127 2980.2854 2982.9304 2984.8152 2989.9838 2994.2048 2997.2747 3005.2362 3007.7061 3019.7825 3021.4901 3030.0524 3035.2537 3041.2746 3063.0794 3066.7777 3069.3007 3077.6392 3095.7642 1.9475 4.1136 4.6808 4.8333 4.1694 2.0814 4.9957 2.4190 1.9766 3.6445 2.3695 1.9249 3.4929 3.3387 1.9942 2.4131 3.3512 4.2809 1.1049 3.9722 2.9515 3.6705 3.4577 3.2065 3.5501 2.9450 2.9328 3.1095 2.7580 5.1778 1.0615 1.0682 1.0946 1.1415 1.2014 1.7056 2.0056 2.9646 1.2776 1.9073 6.0430 1.2634 1.4200 3.0709 4.0195 2.6965 2.6592 1.2533 2.5752 3.0286 2.8797 2.6861 2.0914 2.3039 2.4398 2.3322 1.8020 2.3625 2.8571 1.8629 1.0945 1.4873 1.3528 1.3883 1.3287 1.0987 1.2831 1.3279 1.0505 1.1465 1.0676 1.1541 1.2576 1.1077 1.1247 1.3976 1.4554 1.5733 1.6613 1.5814 1.5047 1.6022 1.3967 1.2167 1.0853 1.0784 1.0948 1.0722 1.0731 1.0715 1.0659 1.0780 1.0835 1.0737 1.0533 1.0902 1.0868 1.0976 9.8635 1.0585 1.0585 1.0590 1.0588 1.0594 1.0592 1.0588 1.0584 1.0365 1.0963 1.0638 1.0966 1.0978 1.0636 1.0985 1.0586 1.1031 1.1041 1.0591 1.1027 1.1003 1.1040 1.1025 1.1007 1.0993 1.1044 1.1081 0.0012 0.0004 0.0012 0.0030 0.0033 0.0031 0.0088 0.0071 0.0076 0.0174 0.0175 0.0162 0.0343 0.0388 0.0258 0.0322 0.0645 0.0937 0.0356 0.1432 0.1326 0.1968 0.2278 0.3029 0.3860 0.3575 0.4027 0.4597 0.4938 1.4295 0.3216 0.3281 0.3401 0.3677 0.4173 0.6580 0.7823 1.2167 0.5603 0.8860 2.9762 0.6296 0.7947 1.7462 2.3589 1.5993 1.6230 0.7757 1.6302 1.9627 1.9107 1.8359 1.4376 1.5890 1.7020 1.6782 1.3020 1.7503 2.1534 1.5317 0.9178 1.2704 1.1577 1.2405 1.1968 0.9969 1.1958 1.2511 1.0110 1.1049 1.0414 1.1307 1.2396 1.0979 1.1173 1.4316 1.5373 1.6924 1.7891 1.7138 1.6404 1.7685 1.5817 1.3817 1.3245 1.3297 1.3583 1.3437 1.3452 1.3503 1.3457 1.3655 1.3820 1.3795 1.3547 1.4107 1.4158 1.4328 15.7449 5.4180 5.4204 5.4293 5.4368 5.4422 5.4606 5.4806 5.4872 5.3888 5.7369 5.5769 5.7561 5.7824 5.6184 5.8145 5.6332 5.8795 5.9323 5.6969 5.9651 5.9724 6.0161 6.0947 6.0991 6.1014 6.1630 6.2570 0.3043 0.2268 0.0424 1.6052 2.5504 0.0534 0.7145 1.6090 1.3381 2.0521 0.6439 0.4650 1.6433 1.7142 0.0542 0.3547 6.3247 3.6256 0.0004 5.7376 1.7918 4.8813 0.7843 1.4858 1.3626 17.9325 0.5307 2.7069 2.3386 4.0685 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