Gaussian 09 GINC-KIMIK2062 CBGUSER 000104224 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.13789999999995 0 1 AuxInfo=1/0/N:13,14,15,12,10,8,6,4,3,5,7,9,11,1,2/E:(2,3)(14,15)/rA:43OOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s10;s12;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18171.inp" -scrdir="/scratch/" chk=000104224.chk nprocshared=4 mem=3GB #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 000104224 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 16 16 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 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 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 (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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 11 14 11 15 4 5 16 17 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 32 13 33 34 35 36 37 38 39 40 41 42 43 1.429 1.421 1.4338 1.4214 1.5303 1.5325 1.097 1.0971 1.5304 1.0966 1.0967 1.5298 1.0969 1.097 1.5297 1.0969 1.0968 1.5373 1.0969 1.0969 1.5295 1.0969 1.0967 1.5377 1.0977 1.0958 1.5285 1.0967 1.0969 1.0982 1.5204 1.0962 1.0962 1.0945 1.0948 1.0947 1.0942 1.093 1.0935 1.0943 1.0938 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 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 1 1 1 2 2 9 10 10 10 13 13 33 12 12 12 35 35 36 1 1 1 38 38 39 2 2 2 41 41 42 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 5 16 17 16 17 17 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 2 9 32 9 32 32 13 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 113.2753 112.4516 113.3483 109.1761 109.321 109.1486 108.855 106.7822 111.2378 109.5673 109.3943 109.8426 109.5235 107.1854 113.2427 109.344 108.9535 109.0789 109.2222 106.797 111.3155 109.4531 109.6874 109.6872 109.4454 107.1594 114.2248 109.0914 108.6113 109.1174 108.9304 106.5901 111.3383 109.4664 109.6451 109.5222 109.625 107.1493 115.9323 107.776 108.1483 107.9549 109.801 106.8514 111.3158 109.6441 109.5171 109.6522 109.4842 107.1332 111.4342 111.0882 109.9788 107.8713 107.5495 108.8035 111.5007 109.8864 109.8412 109.0592 109.228 107.223 110.2592 110.9876 111.0126 108.0836 108.0766 108.3152 110.6472 111.1328 108.115 110.2852 108.3663 108.1932 110.6575 110.7956 108.2087 110.2421 108.5367 108.3166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 11 11 11 15 15 15 11 11 11 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 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 10 10 10 33 33 33 34 34 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 14 14 14 11 11 11 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 9 32 38 39 40 1 9 32 41 42 43 6 18 19 6 18 19 6 18 19 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 1 2 32 1 2 32 1 2 32 13 33 34 13 33 34 13 33 34 35 36 37 35 36 37 35 36 37 159.7448 -79.9412 40.5748 -58.325 64.553 -176.8505 -60.8604 176.9502 59.7457 -57.4116 65.1845 -176.2074 177.1204 -61.2365 55.9938 -60.9833 60.6598 177.8902 55.4957 177.1388 -65.6308 178.7212 56.8644 -59.5198 56.8095 -65.0474 178.5685 -59.3937 178.7495 62.3653 -178.4779 60.1005 -57.2024 60.0394 -61.3822 -178.6851 -57.4271 -178.8487 63.8484 176.4309 -61.1737 54.635 -61.5641 60.8313 176.64 54.8225 177.2179 -66.9733 -178.6661 -57.4278 59.8459 -57.3811 63.8572 -178.869 59.9172 -178.8445 -61.5708 -175.0194 -53.9638 61.2153 62.5994 -176.345 -61.1659 -53.3991 67.6565 -177.1644 178.6312 -59.8621 57.4213 57.4256 178.9323 -63.7844 -59.8691 61.6376 178.9209 -59.1328 63.2696 179.659 179.9076 -57.69 58.6994 63.7685 -173.8291 -57.4397 -178.632 -57.5867 60.1405 59.8661 -179.0887 -61.3615 -57.4028 63.6425 -178.6303 -179.9181 -60.1838 60.3404 58.5553 178.2896 -61.1863 -58.3342 61.4001 -178.0758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 258 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 43 43 43 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= 10731 NPrTT= 52402 LenC2= 8389 LenP2D= 26204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.17D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00287 0.00306 0.00335 0.00360 0.00370 0.00375 0.00376 0.00389 0.00496 0.00854 0.01251 0.01318 0.01403 0.03387 0.03445 0.03452 0.03454 0.03463 0.03470 0.03474 0.03522 0.03547 0.04738 0.04788 0.04802 0.04808 0.04813 0.04816 0.04820 0.04828 0.04882 0.05086 0.05538 0.05628 0.06876 0.08291 0.08425 0.08456 0.08457 0.08462 0.08468 0.08478 0.08487 0.08900 0.09839 0.10062 0.10277 0.10588 0.10698 0.12186 0.12240 0.12277 0.12281 0.12296 0.12299 0.12303 0.12314 0.12315 0.14751 0.15816 0.16000 0.16000 0.16009 0.16021 0.16036 0.16163 0.16277 0.18847 0.19843 0.21753 0.21905 0.21907 0.21910 0.21914 0.21919 0.21941 0.22122 0.23440 0.23940 0.24932 0.28436 0.28801 0.29229 0.29394 0.29419 0.29460 0.29478 0.29558 0.29977 0.30740 0.33184 0.33844 0.33989 0.34005 0.34012 0.34014 0.34027 0.34027 0.34031 0.34035 0.34044 0.34046 0.34050 0.34057 0.34064 0.34087 0.34101 0.34107 0.34170 0.34191 0.34272 0.34278 0.34324 0.34347 0.34400 0.34449 0.34521 0.34726 0.36372 0.39666 0.42107 0.42325 RFO step: Lambda=-6.39882434D-08. 1 2 0.00067992 0.00000034 0.00000029 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.79939 2.76198 2.71180 2.77655 2.92036 2.92024 2.09774 2.09762 2.92020 2.09851 2.09836 2.91872 2.09979 2.09911 2.92085 2.09805 2.09810 2.91681 2.09285 2.09035 2.92024 2.09840 2.09831 2.89978 2.09383 2.09607 2.92172 2.09823 2.09820 2.12057 2.91786 2.09637 2.09621 2.08954 2.09105 2.09114 2.10130 2.09703 2.08174 2.09970 2.08615 2.08018 1.97660 1.98325 1.97826 1.90845 1.90702 1.90725 1.90534 1.85336 1.97997 1.90743 1.90546 1.90692 1.90631 1.85351 1.97422 1.90520 1.90472 1.91249 1.90981 1.85349 1.97793 1.90789 1.90662 1.90746 1.90629 1.85352 1.96103 1.91992 1.91852 1.90347 1.89970 1.85821 1.98035 1.90678 1.90547 1.90690 1.90655 1.85352 1.98746 1.92053 1.91840 1.88004 1.88928 1.86362 1.97788 1.90817 1.90899 1.90537 1.90577 1.85355 1.87818 1.96293 1.87169 1.88417 1.92766 1.93865 1.97295 1.90458 1.90396 1.91207 1.91226 1.85422 1.94762 1.93688 1.93669 1.88131 1.88126 1.87725 1.94748 1.95627 1.85279 1.89742 1.90741 1.90129 1.93518 1.93295 1.84560 1.90968 1.91270 1.92704 2.77074 -1.43953 0.69670 -0.93695 1.19583 -3.01343 -1.09718 3.06326 0.94062 -1.01288 1.11060 -3.08476 3.13994 -1.01074 1.00965 -1.01073 1.12178 -3.14102 1.01092 -3.13975 -1.11936 -3.12615 1.02291 -0.99581 1.02386 -1.11027 -3.12899 -0.99620 -3.13033 1.13414 -3.12926 1.02177 -0.99954 1.02113 -1.11102 -3.13233 -0.99945 -3.13160 1.13027 3.13601 -1.02304 1.01769 -1.01713 1.10701 -3.13545 1.00853 3.13266 -1.10980 3.13912 -1.01180 1.00825 -1.01168 1.12059 3.14064 1.00921 3.14148 -1.12165 3.11876 -1.05183 0.99577 0.98528 3.09787 -1.13771 -1.03537 1.07722 3.12482 -3.13385 -1.00422 1.01860 1.01713 -3.13643 -1.11360 -1.00359 1.12604 -3.13432 -1.03777 1.03162 -3.13574 3.11039 -1.10340 1.01242 1.10128 -3.11251 -0.99669 3.14014 -1.01077 1.00807 1.00896 3.14123 -1.12311 -1.01051 1.12177 3.14060 3.13829 -1.04630 1.03989 1.01022 3.10881 -1.08819 -1.01747 1.08112 -3.11587 -0.00004 -0.00007 0.00002 -0.00007 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00004 0.00004 0.00000 0.00003 0.00001 0.00000 0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00003 0.00000 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-0.00029 -0.00031 -0.00034 -0.00031 -0.00033 0.00036 0.00038 0.00041 0.00041 0.00043 0.00046 0.00044 0.00046 0.00049 0.00020 0.00017 0.00024 0.00017 0.00013 0.00021 0.00019 0.00015 0.00023 0.00031 0.00030 0.00028 0.00028 0.00027 0.00026 0.00026 0.00025 0.00023 -0.00073 -0.00066 -0.00047 -0.00064 -0.00057 -0.00038 -0.00069 -0.00063 -0.00043 0.00004 0.00009 0.00004 0.00004 0.00009 0.00004 0.00008 0.00012 0.00007 0.00045 0.00037 0.00064 0.00028 0.00020 0.00047 0.00030 0.00022 0.00049 0.00000 0.00002 -0.00004 -0.00003 -0.00001 -0.00007 -0.00001 0.00001 -0.00005 0.00006 0.00007 0.00004 0.00006 0.00007 0.00004 0.00008 0.00009 0.00006 -0.00001 -0.00030 -0.00010 -0.00027 0.00004 0.00002 0.00002 0.00002 0.00006 0.00001 0.00002 0.00001 0.00002 0.00003 0.00005 0.00000 0.00002 -0.00001 0.00002 0.00001 0.00005 0.00001 0.00001 -0.00001 0.00001 0.00004 0.00004 0.00002 0.00001 0.00012 0.00005 0.00002 0.00002 0.00002 0.00002 0.00002 0.00012 0.00011 0.00003 0.00008 0.00005 0.00002 0.00015 0.00027 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00004 -0.00004 0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00004 -0.00007 -0.00004 0.00010 0.00003 -0.00004 0.00004 -0.00004 0.00003 -0.00002 -0.00001 0.00000 0.00004 -0.00008 0.00009 0.00008 0.00007 -0.00023 0.00007 -0.00003 -0.00003 0.00000 0.00002 0.00002 0.00002 0.00005 -0.00020 -0.00011 0.00012 0.00018 -0.00003 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00001 0.00017 0.00010 0.00012 -0.00027 -0.00008 -0.00003 0.00007 0.00012 0.00011 -0.00013 -0.00008 -0.00007 -0.00041 -0.00035 -0.00059 0.00154 0.00139 0.00147 -0.00038 -0.00024 -0.00039 -0.00142 -0.00147 -0.00143 0.00017 0.00011 0.00017 0.00014 0.00008 0.00014 0.00017 0.00011 0.00017 -0.00018 -0.00015 -0.00016 -0.00015 -0.00012 -0.00014 -0.00020 -0.00017 -0.00019 0.00091 0.00094 0.00090 0.00095 0.00099 0.00094 0.00092 0.00096 0.00091 -0.00036 -0.00040 -0.00032 -0.00040 -0.00044 -0.00036 -0.00037 -0.00041 -0.00033 0.00039 0.00038 0.00043 0.00036 0.00035 0.00041 0.00042 0.00040 0.00046 -0.00030 -0.00019 -0.00001 -0.00022 -0.00011 0.00007 -0.00025 -0.00015 0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00005 -0.00006 -0.00005 0.00040 0.00042 0.00070 0.00028 0.00031 0.00058 0.00029 0.00031 0.00059 0.00007 0.00009 0.00008 0.00011 0.00012 0.00012 0.00006 0.00008 0.00007 0.00006 0.00006 0.00004 0.00006 0.00006 0.00004 0.00004 0.00004 0.00002 2.79938 2.76168 2.71170 2.77628 2.92040 2.92026 2.09776 2.09764 2.92026 2.09852 2.09838 2.91872 2.09980 2.09913 2.92089 2.09805 2.09812 2.91680 2.09287 2.09036 2.92028 2.09841 2.09832 2.89977 2.09384 2.09611 2.92176 2.09825 2.09821 2.12069 2.91791 2.09639 2.09624 2.08956 2.09108 2.09115 2.10142 2.09714 2.08177 2.09977 2.08619 2.08020 1.97675 1.98352 1.97824 1.90844 1.90700 1.90724 1.90536 1.85340 1.97993 1.90743 1.90548 1.90689 1.90631 1.85354 1.97419 1.90518 1.90473 1.91250 1.90983 1.85350 1.97791 1.90789 1.90660 1.90744 1.90631 1.85357 1.96096 1.91988 1.91861 1.90350 1.89965 1.85825 1.98031 1.90681 1.90545 1.90689 1.90655 1.85356 1.98738 1.92062 1.91849 1.88011 1.88905 1.86368 1.97785 1.90814 1.90899 1.90539 1.90578 1.85357 1.87824 1.96273 1.87158 1.88429 1.92784 1.93862 1.97295 1.90457 1.90395 1.91209 1.91226 1.85422 1.94761 1.93685 1.93669 1.88133 1.88128 1.87726 1.94765 1.95636 1.85291 1.89715 1.90733 1.90125 1.93525 1.93306 1.84571 1.90954 1.91262 1.92697 2.77033 -1.43989 0.69611 -0.93541 1.19722 -3.01196 -1.09756 3.06302 0.94023 -1.01431 1.10913 -3.08619 3.14011 -1.01063 1.00982 -1.01060 1.12185 -3.14088 1.01109 -3.13964 -1.11919 -3.12633 1.02276 -0.99597 1.02371 -1.11039 -3.12912 -0.99640 -3.13050 1.13395 -3.12835 1.02272 -0.99864 1.02208 -1.11003 -3.13139 -0.99853 -3.13065 1.13118 3.13565 -1.02344 1.01737 -1.01753 1.10657 -3.13582 1.00816 3.13225 -1.11013 3.13950 -1.01142 1.00868 -1.01132 1.12094 3.14104 1.00963 -3.14130 -1.12120 3.11846 -1.05203 0.99576 0.98506 3.09776 -1.13764 -1.03562 1.07707 3.12486 -3.13385 -1.00423 1.01860 1.01712 -3.13645 -1.11362 -1.00364 1.12598 -3.13438 -1.03737 1.03205 -3.13504 3.11067 -1.10309 1.01301 1.10157 -3.11220 -0.99610 3.14021 -1.01068 1.00815 1.00907 3.14136 -1.12300 -1.01045 1.12184 3.14067 3.13835 -1.04624 1.03993 1.01028 3.10886 -1.08814 -1.01743 1.08116 -3.11585 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000011 0.002914 0.000680 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.217439e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 14 14 15 15 15 11 14 11 15 4 5 16 17 6 18 19 7 20 21 8 22 23 9 24 25 10 26 27 11 28 29 12 30 31 32 13 33 34 35 36 37 38 39 40 41 42 43 1.4814 1.4616 1.435 1.4693 1.5454 1.5453 1.1101 1.11 1.5453 1.1105 1.1104 1.5445 1.1112 1.1108 1.5456 1.1102 1.1103 1.5435 1.1075 1.1062 1.5453 1.1104 1.1104 1.5345 1.108 1.1092 1.5461 1.1103 1.1103 1.1222 1.5441 1.1094 1.1093 1.1057 1.1065 1.1066 1.112 1.1097 1.1016 1.1111 1.1039 1.1008 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 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 1 1 1 2 2 9 10 10 10 13 13 33 12 12 12 35 35 36 1 1 1 38 38 39 2 2 2 41 41 42 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 5 16 17 16 17 17 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 2 9 32 9 32 32 13 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 113.2509 113.6317 113.346 109.346 109.264 109.2774 109.168 106.19 113.4437 109.2874 109.1746 109.2585 109.2235 106.1982 113.1145 109.1598 109.1321 109.5777 109.4242 106.1969 113.3268 109.314 109.2415 109.2895 109.2224 106.199 112.3589 110.0032 109.9228 109.061 108.8445 106.4678 113.4657 109.2502 109.1752 109.2574 109.2373 106.1987 113.873 110.0381 109.9164 107.7182 108.2478 106.7774 113.324 109.3299 109.3771 109.1695 109.1924 106.2005 107.612 112.4673 107.24 107.9552 110.447 111.0764 113.0417 109.1244 109.0891 109.5538 109.5643 106.2387 111.5902 110.9753 110.9644 107.791 107.7882 107.5583 111.5824 112.0858 106.1571 108.7141 109.2865 108.9358 110.8778 110.7496 105.7452 109.4164 109.5897 110.4115 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 11 11 11 15 15 15 11 11 11 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 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 10 10 10 33 33 33 34 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 11 11 11 14 14 14 11 11 11 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 9 32 38 39 40 1 9 32 41 42 43 6 18 19 6 18 19 6 18 19 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 1 2 32 1 2 32 1 2 32 13 33 34 13 33 34 13 33 34 35 36 37 35 36 37 35 36 158.7519 -82.4792 39.918 -53.6834 68.5163 -172.6569 -62.8638 175.5119 53.8935 -58.034 63.6325 -176.7436 179.9052 -57.9109 57.8488 -57.9108 64.2731 -179.9671 57.9216 -179.8945 -64.1347 -179.1152 58.6085 -57.0557 58.6626 -63.6137 -179.2778 -57.0781 -179.3544 64.9814 -179.2935 58.5433 -57.2696 58.5065 -63.6567 -179.4696 -57.2644 -179.4276 64.7595 179.6802 -58.6157 58.3092 -58.2772 63.4269 -179.6482 57.7843 179.4884 -63.5867 179.858 -57.9716 57.7685 -57.9651 64.2052 179.9453 57.8234 -180.0062 -64.2661 178.692 -60.2656 57.0534 56.4524 177.4948 -65.1861 -59.3222 61.7202 179.0392 -179.5562 -57.5378 58.3615 58.2774 -179.7042 -63.8048 -57.5012 64.5172 -179.5834 -59.4601 59.1075 -179.6647 178.2122 -63.2202 58.0076 63.0988 -178.3337 -57.1059 179.9167 -57.9127 57.7581 57.8089 179.9795 -64.3497 -57.8982 64.2724 179.9432 179.811 -59.9485 59.5814 57.8811 178.1216 -62.3485 -58.2968 61.9437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:13,14,15,12,10,8,6,4,3,5,7,9,11,1,2/E:(2,3)(14,15)/rA:43OOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s10;s12;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.365440 0.000000 5.468254 5.354966 0.000000 6.874228 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 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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 1.13227 0.85949 0.93802 0.88809 1.32687 1.01125 1.11759 0.45445 0.18314 0.33503 1.13232 0.85941 0.94233 0.89740 1.12005 1.01954 1.30334 0.30293 0.23614 0.44180 1.17427 0.81419 0.72506 0.60352 0.86657 0.91709 0.88897 0.04722 0.20593 0.15195 1.17427 0.81419 0.72520 0.60187 0.86949 0.91401 0.89007 0.05123 0.20957 0.15285 1.17427 0.81419 0.72480 0.60346 0.86876 0.91477 0.88961 0.04585 0.19267 0.15418 1.17427 0.81419 0.72517 0.60205 0.86977 0.91487 0.88876 0.04938 0.20759 0.15141 1.17424 0.81422 0.72367 0.60522 0.85103 0.93573 0.89152 0.03179 0.20604 0.12781 1.17427 0.81419 0.72537 0.60105 0.87060 0.91481 0.88835 0.04815 0.20386 0.15027 1.17425 0.81412 0.72671 0.61656 0.85863 0.92127 0.90141 0.04064 0.21757 0.18342 1.17427 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8.0444 -0.9102 -7.1343 -5.6867 -2.6937 -0.1354 -198.9425 -0.1164 -0.4828 -33.8135 18.9969 18.4056 -11.8147 -0.8799 -7.2058 -5.6040 -12392.8709 -594.3587 -373.4043 20.2987 60.8629 10.3427 -3.9623 24.6887 -20.3885 -2096.5234 -2245.2601 -162.1881 -5.4376 43.8306 5.6671 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:13,14,15,12,10,8,6,4,3,5,7,9,11,1,2/E:(2,3)(14,15)/rA:43OOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s10;s12;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353756 0.000000 5.458531 5.354758 0.000000 6.869935 6.763273 1.545390 0.000000 4.471459 4.368202 1.545323 2.582440 0.000000 7.981105 7.875470 2.583872 1.545305 3.966503 0.000000 3.054467 2.940291 2.578279 3.962543 1.544520 5.162094 0.000000 9.369971 9.257820 3.966600 2.582355 5.164754 1.545645 6.508591 0.000000 2.507303 2.402425 3.951416 5.147832 2.565490 6.497338 1.543512 7.730017 0.000000 10.536698 10.425672 5.168251 3.966705 6.513644 2.584425 7.746374 1.545322 9.064616 0.000000 1.481373 1.435024 5.157503 6.498293 3.948543 7.741273 2.579583 9.066817 1.534500 10.325500 0.000000 11.907786 11.789922 6.513951 5.165044 7.747380 3.967490 9.076018 2.582714 10.312498 1.546107 11.642133 0.000000 13.097609 12.981083 7.745650 6.507976 9.075105 5.161879 10.323666 3.961743 11.632607 2.577471 12.902750 1.544064 0.000000 1.461577 3.648365 6.225555 7.500242 5.147723 8.672741 3.975155 9.972292 3.210983 11.186562 2.457660 12.492559 13.721889 0.000000 2.860698 1.469286 6.729984 8.177376 5.812238 9.223618 4.339815 10.642456 3.754451 11.755099 2.430735 13.152538 14.297067 4.023506 0.000000 5.276032 5.561580 1.110079 2.181078 2.180131 2.814199 2.812231 4.260101 4.247644 5.292472 5.284003 6.702700 7.833926 5.968478 6.843339 0.000000 5.655972 5.170760 1.110013 2.179966 2.178663 2.812966 2.798052 4.251434 4.234314 5.284104 5.277172 6.688180 7.820131 6.632141 6.483563 1.775256 0.000000 6.971380 7.160549 2.180619 1.110482 2.811597 2.180170 4.256360 2.815580 5.270336 4.257684 6.676285 5.289581 6.693350 7.390757 8.586139 2.537841 3.095870 0.000000 7.260897 6.858810 2.179096 1.110403 2.809301 2.179657 4.244919 2.805276 5.257927 4.249149 6.668741 5.273736 6.679224 7.934544 8.299437 3.095576 2.533913 1.775987 0.000000 4.615948 4.955885 2.179407 2.815317 1.111159 4.256593 2.184117 5.289908 2.798609 6.698264 4.228672 7.835777 9.212853 4.976668 6.368542 2.530711 3.094354 2.587358 3.140709 0.000000 5.063209 4.531138 2.178781 2.802578 1.110800 4.246954 2.181864 5.269734 2.792156 6.680606 4.236719 7.809796 9.189152 5.770587 5.998995 3.094835 2.537781 3.122820 2.571192 1.776831 0.000000 7.865753 8.027416 2.818687 2.180708 4.259545 1.110238 5.290740 2.180689 6.688548 2.814454 7.834398 4.259190 5.283580 8.496760 9.317184 2.592992 3.144997 2.532751 3.095793 4.449331 4.786748 0.000000 8.111314 7.747082 2.807608 2.179787 4.250774 1.110264 5.270773 2.179837 6.669866 2.812298 7.817100 4.252737 5.276908 8.963158 9.040383 3.129074 2.579603 3.095547 2.538626 4.787625 4.441780 1.775690 0.000000 2.687448 3.275332 2.821954 4.268551 2.186855 5.300215 1.107490 6.711486 2.173815 7.850185 2.796975 9.233318 10.411071 3.538111 4.486829 2.601215 3.132778 4.468765 4.795508 2.544507 3.101212 5.194149 5.465640 0.000000 3.402891 2.596528 2.817774 4.255970 2.184833 5.287894 1.106165 6.690877 2.170023 7.830273 2.815247 9.206362 10.385131 4.590737 3.952269 3.148566 2.581838 4.794230 4.440016 3.101046 2.541202 5.481008 5.161390 1.773328 0.000000 9.450242 9.556102 4.257682 2.811318 5.285825 2.180319 6.695585 1.110426 7.815712 2.180129 9.199625 2.813999 4.252836 9.896013 10.964317 4.458420 4.788911 2.587727 3.126353 5.175057 5.447775 2.536264 3.095512 6.845896 7.049327 0.000000 9.652956 9.319107 4.248030 2.808527 5.276206 2.179309 6.677197 1.110377 7.797029 2.179831 9.182162 2.807585 4.247613 10.296671 10.727340 4.788035 4.435824 3.138943 2.573531 5.466238 5.144686 3.095373 2.534543 7.051610 6.801158 1.775928 0.000000 3.437904 2.652203 4.257046 5.286470 2.820039 6.692743 2.186801 7.825179 1.108005 9.206953 2.148778 10.383980 11.743987 4.130517 4.000487 4.796912 4.438688 5.473160 5.160656 3.156284 2.589829 7.055082 6.808083 3.094659 2.519403 7.954869 7.733919 0.000000 2.769679 3.354111 4.241766 5.267604 2.793241 6.680005 2.186128 7.813832 1.109194 9.199553 2.156600 10.378957 11.741609 2.943073 4.570502 4.445325 4.771849 5.153696 5.436757 2.566751 3.107289 6.816221 7.025458 2.545441 3.091747 7.741120 7.923363 1.779745 0.000000 10.633359 10.327455 5.282215 4.253835 6.689642 2.811714 7.817668 2.181002 9.187932 1.110337 10.380890 2.179610 2.802949 11.410890 11.610044 5.463918 5.162174 4.791034 4.444974 7.046784 6.806110 3.134245 2.582635 7.960533 7.743850 3.096381 2.538533 9.290647 9.452280 0.000000 10.457522 10.549416 5.296884 4.260339 6.702962 2.818878 7.840410 2.181599 9.209953 1.110318 10.403377 2.179893 2.804003 11.057918 11.837449 5.185741 5.476262 4.452625 4.789195 6.828211 7.042580 2.592805 3.142549 7.786782 7.970300 2.534711 3.096562 9.480737 9.305538 1.775830 0.000000 2.106906 2.107993 6.097483 7.347204 4.765391 8.668448 3.551325 9.929223 2.202816 11.245391 1.122158 12.511671 13.818193 2.541811 2.662048 6.276848 6.270723 7.445070 7.438026 4.909834 4.916587 8.803193 8.787454 3.826763 3.841055 10.005919 9.989311 2.493207 2.496172 11.336060 11.357192 0.000000 11.971749 12.025514 6.694909 5.282242 7.828145 4.254266 9.211004 2.808825 10.376677 2.178295 11.745957 1.109353 2.182061 12.432633 13.414451 6.830977 7.041628 5.171117 5.449361 7.758401 7.929882 4.452153 4.786115 9.332016 9.469902 2.583407 3.127118 10.481341 10.324230 3.093337 2.533294 12.572596 0.000000 12.124059 11.829901 6.681861 5.275479 7.815174 4.248245 9.190144 2.807024 10.355550 2.177772 11.724498 1.109267 2.182133 12.745880 13.212872 7.043010 6.799018 5.463488 5.148039 7.949724 7.719140 4.786468 4.437710 9.475940 9.278775 3.134720 2.574529 10.308190 10.454977 2.532917 3.093130 12.551918 1.774647 0.000000 14.051539 13.931658 8.675446 7.362495 9.944131 6.101816 11.248080 4.781816 12.508988 3.541265 13.821250 2.205282 1.105738 14.636983 15.271012 8.804457 8.788540 7.472374 7.455968 10.030404 10.003123 6.273463 6.266362 11.369169 11.340098 4.941799 4.935998 12.579827 12.578006 3.820611 3.819917 14.705727 2.529774 2.532509 0.000000 13.217872 12.943855 7.863180 6.724841 9.241265 5.320194 10.418302 4.285180 11.768439 2.845715 12.988054 2.198129 1.106538 13.946770 14.220228 7.993393 7.780336 7.080047 6.840170 9.506748 9.317493 5.503352 5.200943 10.536915 10.361826 4.817645 4.471932 11.847474 11.979053 2.618395 3.168539 13.932038 3.108407 2.547103 1.787394 0.000000 13.073310 13.119887 7.870581 6.727176 9.249047 5.321339 10.433036 4.283965 11.783762 2.842704 13.003770 2.198024 1.106581 13.655481 14.404543 7.801822 7.990371 6.853119 7.068749 9.343503 9.491083 5.208956 5.498799 10.402736 10.530289 4.474858 4.811897 11.996302 11.861340 3.162576 2.616171 13.947267 2.549496 3.108444 1.787398 1.785423 0.000000 2.137357 3.867063 7.068376 8.309634 5.859682 9.559283 4.695829 10.825389 3.632724 12.093300 2.698810 13.369378 14.639940 1.111960 4.021324 6.919781 7.451386 8.190425 8.642508 5.680784 6.331671 9.456528 9.840637 4.447608 5.256925 10.739544 11.076624 4.344873 3.345064 12.314882 12.019424 2.297008 13.300653 13.566508 15.535340 14.864269 14.616881 0.000000 2.141799 4.167983 5.759046 6.893225 4.641859 8.114005 3.743437 9.323784 3.020592 10.581985 2.820293 11.822659 13.090912 1.109701 4.830256 5.507661 6.329674 6.649394 7.343338 4.261274 5.292924 7.942762 8.523102 3.328254 4.576743 9.150511 9.656066 3.954043 2.409687 10.896727 10.457876 2.948834 11.687320 12.079812 13.966826 13.386789 13.028009 1.805465 0.000000 2.060542 4.370991 6.757005 8.055502 5.856366 9.108404 4.678648 10.438464 4.163827 11.566076 3.371186 12.903050 14.065108 1.101608 4.544838 6.334762 7.156208 7.933360 8.601554 5.675735 6.595321 8.806506 9.401462 4.026085 5.245479 10.351027 10.859223 5.144270 3.922625 11.795480 11.337116 3.541108 12.833684 13.238630 15.002801 14.296529 13.915964 1.805318 1.799547 0.000000 3.278016 2.134706 7.470101 8.859220 6.393280 10.005420 4.982998 11.375106 4.083401 12.559037 2.705004 13.914921 15.114765 4.133842 1.111112 7.639476 7.303210 9.194785 8.914792 6.845564 6.485620 10.142444 9.877101 5.207052 4.731079 11.642713 11.409505 4.190557 4.759466 12.455478 12.677034 2.450675 14.134533 13.934772 16.061560 15.070195 15.252154 3.827713 4.955743 4.735438 0.000000 2.556833 2.127625 6.948962 8.451896 6.132341 9.424412 4.595568 10.890758 4.153117 11.946519 2.742424 13.384736 14.482815 3.660173 1.103941 6.884769 6.751262 8.817199 8.710455 6.618890 6.499474 9.387834 9.273470 4.470911 4.298618 11.182087 11.083546 4.644396 4.849658 11.825479 11.926548 3.064668 13.623371 13.533606 15.483356 14.426398 14.506576 3.765709 4.598481 3.929637 1.807976 0.000000 3.836532 2.061143 7.023999 8.458845 6.248498 9.409442 4.838317 10.832044 4.459717 11.875593 3.335103 13.282644 14.374035 5.084014 1.100786 7.199103 6.608102 8.989907 8.521000 6.945481 6.349500 9.552148 9.098396 5.064229 4.217611 11.256017 10.870884 4.561021 5.393733 11.628937 11.998044 3.638498 13.630606 13.305650 15.358032 14.212970 14.515026 5.121756 5.862273 5.563534 1.807337 1.810537 0.000000 1.8018498 0.1026572 0.1006701 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= 192 193 193 193 193 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 10731 NPrTT= 52402 LenC2= 8321 LenP2D= 25982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.24D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 192 192 192 192 193 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -661.271500238504 -661.407831333194 -0.136331094689 -661.686202646043 -0.278371312849 -661.689268882802 -0.003066236759 -661.694134093933 -0.004865211130 -661.694165527631 -0.000031433698 -661.694169772202 -0.000004244571 -661.694359010955 -0.000189238753 -661.694359009005 0.000000001950 -661.694359150510 -0.000000141505 -661.694359162799 -0.000000012289 -661.694359163895 -0.000000001096 -661.694359163967 -0.000000000072 -661.694359163961 0.000000000006 -661.694359164 14 6.590777033657e+02 -3.506376373330e+03 1.202818868405e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886365. IVT= 148416 IEndB= 148416 NGot= 402653184 MDV= 175201588 LenX= 175201588 LenY= 175158711 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.33598904e-01 6.28968289e-01 3.55411538e-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 8 8 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 0.000403622 -0.015983155 -0.025466620 0.023948659 0.005833257 0.001346168 -0.004589350 0.002696252 0.004639852 -0.004318524 -0.004715702 -0.007969181 -0.002824245 0.000630874 0.000199907 0.000209549 0.004765176 0.010737882 -0.004577204 -0.003234275 -0.005893862 -0.001129648 -0.003838840 -0.010731421 0.006964982 -0.006447280 0.001852117 0.000950081 0.004669209 0.010533369 0.023767657 -0.006334296 0.018928110 0.000638226 -0.002473031 -0.005587488 0.006841591 0.000303506 0.001639014 -0.004511397 0.011210066 -0.003889415 -0.012594222 -0.010458227 -0.010575809 -0.000355555 0.003458877 -0.007485038 -0.000092560 -0.007445269 -0.002791622 0.001001908 0.007583955 0.002484044 0.000586679 -0.003326414 0.007416296 0.001435823 0.008414050 0.003810178 0.000619858 -0.003934027 0.007765686 -0.000019429 0.003347645 -0.007067498 -0.001026543 -0.007365187 -0.002459985 -0.000858058 0.003108071 -0.006902704 -0.001757703 -0.006199865 -0.002862597 0.000717652 0.007405064 0.002632465 0.000229075 -0.003521414 0.007004698 -0.002081003 -0.002962262 0.006612513 -0.003506438 0.007762480 0.003279095 -0.000248880 -0.007549010 -0.002641743 -0.000226521 0.003479322 -0.007091270 -0.013535366 0.006660942 0.007637360 -0.001173873 0.007361650 0.003263982 -0.000867135 -0.003087502 0.007400229 0.008337660 0.000485918 0.001140393 0.000586602 -0.006822047 -0.002719130 0.000404162 0.003182352 -0.006650451 -0.008885946 0.003294746 0.007990984 0.004851504 0.008305973 0.006449742 -0.000413997 0.000681220 -0.005855484 -0.010967356 0.002955136 0.004998797 -0.004492201 0.003927898 -0.006282229 0.002557866 -0.005825836 0.001160668 0.025466620 0.006858311 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -661.705530146733 -661.705552544556 -0.000022397823 -661.705760888079 -0.000208343523 -661.705760090201 0.000000797878 -661.705761255887 -0.000001165686 -661.705761254116 0.000000001771 -661.705761261340 -0.000000007224 -661.705761261576 -0.000000000236 -661.705761261591 -0.000000000015 -661.705761262 9 6.581435171892e+02 -3.481775893464e+03 1.191187738041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886365. IVT= 148416 IEndB= 148416 NGot= 402653184 MDV= 175201588 LenX= 175201588 LenY= 175158711 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= 21321 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 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 -18.761711 -18.757637 -9.989005 -9.937085 -9.928141 -9.888244 -9.882491 -9.879316 -9.879055 -9.878482 -9.878144 -9.877858 -9.876935 -9.874702 -9.873140 -0.957910 -0.903200 -0.724062 -0.713380 -0.694750 -0.669279 -0.640923 -0.615928 -0.608673 -0.579836 -0.545417 -0.515804 -0.505493 -0.500379 -0.497900 -0.446192 -0.440850 -0.420477 -0.411874 -0.406602 -0.390204 -0.380468 -0.374734 -0.372606 -0.367834 -0.360699 -0.359081 -0.349802 -0.333822 -0.332563 -0.327705 -0.308105 -0.304573 -0.289749 -0.286636 -0.283848 -0.275293 -0.272469 -0.269365 -0.266307 -0.264317 -0.261642 -0.258626 -0.246223 -0.212909 -0.202746 0.052384 0.069353 0.090885 0.092332 0.093153 0.095160 0.103002 0.107298 0.113059 0.119999 0.126881 0.140485 0.144091 0.148394 0.151489 0.151803 0.159625 0.162585 0.164848 0.169602 0.172198 0.178735 0.180960 0.183396 0.185152 0.189460 0.192734 0.195932 0.200088 0.202038 0.203873 0.206828 0.208927 0.217370 0.230963 0.236263 0.237451 0.242598 0.245766 0.249088 0.252856 0.262124 0.270189 0.277953 0.281982 0.283441 0.286587 0.309127 0.313748 0.314136 0.315599 0.315893 0.323490 0.330503 0.339815 0.343527 0.353566 0.357629 0.375484 0.385561 0.389609 0.391573 0.403421 0.423595 0.434948 0.439419 0.451653 0.463920 0.480310 0.489958 0.496400 0.503309 0.510483 0.517030 0.532148 0.544079 0.560764 0.562509 0.603596 0.622633 0.710092 0.715095 0.768345 0.777250 0.844343 0.849086 0.857454 0.868220 0.887879 0.904551 0.915830 0.947917 0.961675 0.967200 0.977092 0.982314 0.986779 0.997697 1.014027 1.024042 1.031466 1.036835 1.044450 1.049239 1.071292 1.085730 1.088505 1.098941 1.103828 1.110218 1.134219 1.138699 1.147943 1.161668 1.174881 1.181686 1.183177 1.188825 1.192676 1.208705 1.235926 1.267709 1.287040 1.332968 1.346564 1.404127 1.483074 1.566743 1.658135 1.807291 22.456253 22.504512 22.526195 22.549483 22.570218 22.594173 22.620403 22.644620 22.664682 22.681161 22.695314 22.701511 22.703355 41.520028 41.568041 29.117401 29.117985 15.961503 15.959034 15.958549 15.956289 15.958937 15.958545 15.958037 15.958206 15.958002 15.958229 15.957978 15.957736 15.957865 2.388940 2.639116 1.325944 1.371055 1.405780 1.441083 1.477196 1.538888 1.566946 1.482261 1.501699 1.489730 1.155218 1.247804 1.402063 1.496871 1.350530 0.824718 1.231237 0.894317 0.982578 1.025533 1.120011 1.082762 1.255106 1.131667 1.043115 1.185840 1.133281 1.180622 1.242819 1.206301 1.117719 1.353448 1.389493 1.172126 1.258803 1.298556 1.222913 1.175172 1.036625 1.922290 1.562542 1.608675 2.238704 2.199368 1.718649 1.942380 0.980510 1.118256 1.222553 0.921691 1.100328 1.208733 1.283434 1.160543 1.182184 1.157978 1.204163 1.296818 1.167401 1.162030 1.412436 1.123680 1.287636 1.194675 1.062865 1.046956 1.201374 0.856747 1.104336 1.442978 1.371762 1.434228 1.174632 1.037496 1.116139 1.164652 1.277907 1.414565 1.472615 1.169778 1.499658 1.474692 1.433243 1.676733 1.622233 1.482947 1.495249 1.577051 1.616530 1.299337 1.434024 1.757733 1.178242 1.505412 1.121771 1.301173 1.201709 1.942040 1.956631 1.647111 1.709400 1.797588 1.623523 1.612482 1.689986 1.607852 1.729448 2.450008 2.227429 1.758915 1.793299 2.193404 2.211022 1.624240 1.731257 2.616432 2.050106 2.788710 2.622851 1.116121 1.802802 1.577603 1.760046 2.019095 2.405084 2.501515 2.395758 2.435263 3.009285 2.829489 2.559909 3.040488 2.996653 2.882810 2.989771 3.079516 2.611002 3.116720 3.025157 2.520559 2.967089 2.987058 2.998003 3.005496 2.683062 2.844563 2.622603 2.674639 2.678198 2.541691 2.577583 2.613232 2.623261 2.615930 2.703352 2.574361 2.627387 2.729921 2.605273 2.632339 2.563112 2.595735 2.643097 2.630335 2.698627 2.821403 2.788298 2.782982 2.950096 2.808525 2.810223 2.850926 5.225877 5.221525 57.399471 57.409498 57.393253 57.409550 57.411177 57.412676 57.408241 57.400629 57.390269 57.382069 57.377833 57.373432 57.371829 105.846181 105.846788 6.581435171892D+02 PT1514.700S 2017-07-28T21:39:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O 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 -0.246202 -0.255243 -0.394771 -0.402742 -0.382552 -0.397460 -0.361281 -0.390907 -0.454577 -0.365563 0.017827 -0.370534 -0.704164 -0.522722 -0.519400 0.199703 0.200908 0.202104 0.199797 0.189084 0.192519 0.200954 0.202184 0.205761 0.223991 0.197199 0.199947 0.214319 0.197259 0.196264 0.193605 0.181347 0.200211 0.201100 0.216455 0.211710 0.211378 0.203455 0.211800 0.237653 0.190428 0.238381 0.230778 0.00000 -9.88824 -9.88249 -9.87932 -9.87906 -9.87848 -9.87814 -9.87786 -9.87693 -9.87470 -9.87314 -0.95791 -0.90320 -0.72406 -0.71338 -0.69475 -0.66928 -0.64092 -0.61593 -0.60867 -0.57984 -0.54542 -0.51580 -0.50549 -0.50038 -0.49790 -0.44619 -0.44085 -0.42048 -0.41187 -0.40660 -0.39020 -0.38047 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1.01403 1.02404 1.03147 1.03684 1.04445 1.04924 1.07129 1.08573 1.08850 1.09894 1.10383 1.11022 1.13422 1.13870 1.14794 1.16167 1.17488 1.18169 1.18318 1.18882 1.19268 1.20870 1.23593 1.26771 1.28704 1.33297 1.34656 1.40413 1.48307 1.56674 1.65814 1.80729 22.45625 22.50451 22.52619 22.54948 22.57022 22.59417 22.62040 22.64462 22.66468 22.68116 22.69531 22.70151 22.70336 41.52003 41.56804 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 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13241 0.85936 0.94567 0.90867 1.32028 0.99389 1.09177 0.46887 0.20760 0.34713 1.13238 0.85936 0.94503 0.91006 1.09704 1.03114 1.29002 0.31211 0.25364 0.44369 1.17431 0.81421 0.72347 0.61923 0.85833 0.90978 0.88321 0.04898 0.20431 0.15251 1.17431 0.81421 0.72363 0.61783 0.86032 0.90756 0.88265 0.05038 0.19799 0.15359 1.17431 0.81421 0.72311 0.61980 0.86235 0.90500 0.88322 0.04870 0.18672 0.15479 1.17431 0.81421 0.72362 0.61831 0.85911 0.90883 0.88280 0.04898 0.19932 0.15290 1.17427 0.81424 0.72265 0.61961 0.84478 0.92858 0.88916 0.03662 0.19745 0.13038 1.17431 0.81422 0.72393 0.61731 0.85996 0.90813 0.88256 0.04810 0.19241 0.15110 1.17428 0.81414 0.72625 0.62647 0.85627 0.91512 0.89697 0.03254 0.22384 0.17547 1.17432 0.81423 0.72490 0.61165 0.85859 0.90837 0.88203 0.03949 0.19148 0.14863 1.17461 0.81396 0.75777 0.55170 0.95995 0.71791 0.78094 0.13070 -0.00847 0.08359 1.17431 0.81428 0.72453 0.60669 0.85337 0.91070 0.88429 0.05154 0.18958 0.14711 1.17427 0.81436 0.72500 0.68398 0.88736 0.91272 0.89816 0.17545 0.22813 0.19765 1.17436 0.81437 0.74768 0.66273 0.92641 0.74202 0.96293 0.18349 0.07184 0.22532 1.17437 0.81431 0.74886 0.66499 0.75367 0.94150 0.93439 0.09306 0.19571 0.18110 0.51387 0.29135 0.51368 0.29047 0.51399 0.29494 0.51393 0.29451 0.51421 0.30185 0.51399 0.29745 0.51384 0.29397 0.51375 0.29420 0.51182 0.27928 0.51172 0.26328 0.51374 0.29758 0.51371 0.29772 0.51064 0.27389 0.51300 0.29072 0.51354 0.29887 0.51358 0.29872 0.51629 0.31023 0.51423 0.29146 0.51424 0.29120 0.51147 0.27420 0.51097 0.27926 0.51096 0.27949 0.51211 0.29012 0.51374 0.27764 0.51348 0.25072 0.51283 0.29500 0.51050 0.24768 0.51448 0.25630 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 O O 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 -0.275660 -0.274474 -0.388332 -0.382458 -0.372213 -0.382379 -0.357746 -0.372020 -0.441346 -0.353689 0.037339 -0.356396 -0.697070 -0.511166 -0.501970 0.194774 0.195849 0.191063 0.191567 0.183935 0.188556 0.192193 0.192050 0.208905 0.224995 0.188684 0.188575 0.215467 0.196289 0.187588 0.187697 0.173476 0.194313 0.194556 0.214333 0.209773 0.209552 0.197768 0.208617 0.235801 0.192166 0.241828 0.229213 0.00000 -6.82306648e-01 5.84387450e-01 3.88793841e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7343 1.4854 0.9882 2.4881 -81.8318 -92.3739 -98.2487 -5.3798 -3.2004 0.0149 8.9864 -1.5558 -7.4306 -5.3798 -3.2004 0.0149 -201.8752 0.2376 -0.6448 -35.7090 15.7687 15.8927 -13.4992 -0.7215 -7.1741 -5.8145 -12571.0955 -595.0426 -385.0095 21.2258 52.2483 1.1412 2.1756 31.2766 -16.1720 -2157.2971 -2299.6877 -164.8855 3.1864 45.8947 2.5796 0 -661.7057613 4.904E-9 2.321E-5 6.6811419,-1.1566995,-5.5244425,-3.9997475,-2.3794127,0.0110448 C01 [X(C13H28O2)] -0.6823066 0.5843875 0.3887938 @ 0.000010542 0.000066326 0.000045529 -0.000083030 -0.000027969 -0.000029723 -0.000002651 0.000001209 0.000001016 -0.000007136 -0.000007562 -0.000005980 -0.000001548 0.000010585 0.000002388 0.000007569 0.000004139 0.000009303 -0.000008868 -0.000011688 -0.000029922 -0.000003064 -0.000004107 -0.000005635 0.000053331 -0.000016977 0.000010581 0.000000533 0.000006162 0.000012757 0.000026753 0.000002568 -0.000054816 0.000002944 -0.000006232 -0.000003508 0.000009102 0.000001912 0.000009221 0.000026663 -0.000110074 -0.000081656 0.000115332 -0.000008697 0.000006044 -0.000001596 0.000005623 -0.000008338 0.000003179 -0.000011052 -0.000003493 -0.000000410 0.000009862 0.000004336 0.000002798 -0.000004971 0.000016348 0.000002828 0.000008065 0.000003402 -0.000003570 -0.000007556 0.000006643 0.000003603 0.000005236 -0.000005653 -0.000004517 -0.000012653 -0.000006153 0.000004998 0.000007403 -0.000003600 -0.000012518 0.000000485 0.000000158 0.000001606 0.000007022 0.000011858 -0.000000025 -0.000008945 0.000014458 -0.000013584 -0.000004473 -0.000002028 -0.000022656 0.000016227 -0.000002594 -0.000003568 -0.000013715 -0.000004017 -0.000000476 0.000002174 -0.000005654 -0.000032575 0.000029232 0.000015037 -0.000002293 0.000006648 0.000013667 -0.000002703 -0.000007428 0.000018913 0.000001967 -0.000001961 0.000013451 -0.000004928 -0.000012879 0.000001776 -0.000001418 0.000003221 -0.000001471 -0.000017659 0.000022609 0.000036903 0.000012573 0.000030096 0.000026515 -0.000002751 0.000003178 -0.000004104 -0.000030063 0.000007720 0.000001908 -0.000020917 0.000020976 -0.000011154 -0.000001796 0.000000260 -0.000012716 188.13789999999995 AuxInfo=1/0/N:13,14,15,12,10,8,6,4,3,5,7,9,11,1,2/E:(2,3)(14,15)/rA:43OOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s10;s12;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000104224 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C13H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:13,14,15,12,10,8,6,4,3,5,7,9,11,1,2/E:(2,3)(14,15)/rA:43OOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s10;s12;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16604.inp" -scrdir="/scratch/" chk=000104224-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000104224 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 16 16 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 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 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 (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| 0.000120 0.000023 0.029939 0.010113 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.408258e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 970.7388620462 206 472 206 61 61 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 43 43 43 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 0 188.13789999999995 AuxInfo=1/0/N:13,14,15,12,10,8,6,4,3,5,7,9,11,1,2/E:(2,3)(14,15)/rA:43OOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s10;s12;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353756 0.000000 5.458530 5.354758 0.000000 6.869935 6.763274 1.545390 0.000000 4.471459 4.368203 1.545323 2.582440 0.000000 7.981104 7.875471 2.583872 1.545305 3.966503 0.000000 3.054466 2.940291 2.578279 3.962544 1.544520 5.162094 0.000000 9.369971 9.257821 3.966601 2.582355 5.164755 1.545646 6.508591 0.000000 2.507303 2.402426 3.951416 5.147832 2.565490 6.497337 1.543512 7.730017 0.000000 10.536698 10.425673 5.168252 3.966706 6.513645 2.584425 7.746374 1.545322 9.064616 0.000000 1.481374 1.435024 5.157503 6.498293 3.948543 7.741273 2.579583 9.066818 1.534500 10.325500 0.000000 11.907785 11.789922 6.513951 5.165043 7.747380 3.967489 9.076017 2.582713 10.312497 1.546107 11.642132 0.000000 13.097608 12.981083 7.745651 6.507976 9.075105 5.161879 10.323666 3.961742 11.632607 2.577470 12.902750 1.544064 0.000000 1.461577 3.648364 6.225554 7.500243 5.147723 8.672741 3.975155 9.972293 3.210983 11.186563 2.457660 12.492559 13.721889 0.000000 2.860699 1.469286 6.729984 8.177377 5.812238 9.223618 4.339816 10.642457 3.754452 11.755099 2.430736 13.152538 14.297068 4.023506 0.000000 5.276032 5.561580 1.110079 2.181078 2.180131 2.814199 2.812231 4.260101 4.247644 5.292473 5.284003 6.702700 7.833926 5.968478 6.843340 0.000000 5.655971 5.170760 1.110013 2.179967 2.178663 2.812966 2.798052 4.251435 4.234314 5.284105 5.277172 6.688180 7.820131 6.632140 6.483563 1.775256 0.000000 6.971380 7.160550 2.180619 1.110482 2.811597 2.180170 4.256360 2.815580 5.270336 4.257684 6.676286 5.289580 6.693350 7.390758 8.586140 2.537842 3.095871 0.000000 7.260896 6.858810 2.179096 1.110403 2.809301 2.179657 4.244919 2.805277 5.257927 4.249150 6.668741 5.273735 6.679224 7.934544 8.299437 3.095576 2.533914 1.775987 0.000000 4.615947 4.955886 2.179407 2.815317 1.111160 4.256593 2.184118 5.289908 2.798609 6.698264 4.228672 7.835777 9.212853 4.976668 6.368542 2.530712 3.094354 2.587359 3.140709 0.000000 5.063209 4.531138 2.178781 2.802577 1.110800 4.246954 2.181864 5.269734 2.792156 6.680606 4.236719 7.809796 9.189152 5.770587 5.998995 3.094835 2.537781 3.122820 2.571192 1.776831 0.000000 7.865752 8.027416 2.818687 2.180708 4.259545 1.110238 5.290739 2.180689 6.688548 2.814454 7.834397 4.259190 5.283581 8.496759 9.317184 2.592992 3.144997 2.532750 3.095793 4.449330 4.786747 0.000000 8.111313 7.747082 2.807608 2.179788 4.250774 1.110264 5.270773 2.179838 6.669866 2.812299 7.817099 4.252736 5.276908 8.963158 9.040383 3.129074 2.579603 3.095547 2.538627 4.787625 4.441780 1.775690 0.000000 2.687449 3.275332 2.821953 4.268551 2.186855 5.300214 1.107490 6.711486 2.173816 7.850184 2.796976 9.233317 10.411070 3.538111 4.486829 2.601215 3.132777 4.468765 4.795507 2.544507 3.101211 5.194148 5.465640 0.000000 3.402891 2.596529 2.817774 4.255971 2.184833 5.287895 1.106165 6.690878 2.170023 7.830274 2.815247 9.206361 10.385131 4.590737 3.952269 3.148566 2.581838 4.794231 4.440016 3.101047 2.541202 5.481008 5.161390 1.773328 0.000000 9.450241 9.556102 4.257682 2.811318 5.285825 2.180319 6.695585 1.110426 7.815712 2.180129 9.199625 2.813998 4.252836 9.896012 10.964317 4.458420 4.788911 2.587727 3.126353 5.175057 5.447775 2.536264 3.095512 6.845896 7.049327 0.000000 9.652955 9.319107 4.248031 2.808527 5.276206 2.179309 6.677197 1.110378 7.797028 2.179831 9.182162 2.807585 4.247613 10.296671 10.727340 4.788034 4.435824 3.138943 2.573530 5.466238 5.144685 3.095373 2.534543 7.051609 6.801158 1.775928 0.000000 3.437904 2.652203 4.257046 5.286471 2.820039 6.692743 2.186801 7.825179 1.108004 9.206954 2.148777 10.383980 11.743987 4.130516 4.000487 4.796912 4.438688 5.473161 5.160656 3.156285 2.589830 7.055081 6.808083 3.094658 2.519403 7.954869 7.733919 0.000000 2.769678 3.354111 4.241765 5.267604 2.793241 6.680005 2.186128 7.813833 1.109194 9.199553 2.156600 10.378956 11.741609 2.943073 4.570502 4.445325 4.771849 5.153696 5.436757 2.566751 3.107289 6.816221 7.025458 2.545441 3.091746 7.741120 7.923363 1.779745 0.000000 10.633358 10.327456 5.282215 4.253835 6.689642 2.811714 7.817668 2.181002 9.187932 1.110337 10.380890 2.179609 2.802949 11.410890 11.610044 5.463918 5.162175 4.791034 4.444974 7.046785 6.806110 3.134246 2.582636 7.960533 7.743851 3.096381 2.538533 9.290647 9.452280 0.000000 10.457521 10.549417 5.296884 4.260339 6.702962 2.818878 7.840410 2.181598 9.209953 1.110318 10.403376 2.179893 2.804004 11.057918 11.837450 5.185741 5.476262 4.452624 4.789195 6.828211 7.042580 2.592806 3.142549 7.786781 7.970300 2.534710 3.096562 9.480737 9.305538 1.775830 0.000000 2.106906 2.107993 6.097484 7.347204 4.765391 8.668448 3.551325 9.929224 2.202816 11.245391 1.122158 12.511671 13.818193 2.541811 2.662049 6.276848 6.270723 7.445071 7.438026 4.909835 4.916588 8.803193 8.787454 3.826764 3.841055 10.005919 9.989311 2.493207 2.496172 11.336061 11.357192 0.000000 11.971749 12.025515 6.694909 5.282242 7.828145 4.254267 9.211004 2.808825 10.376677 2.178296 11.745957 1.109354 2.182061 12.432633 13.414452 6.830977 7.041629 5.171116 5.449362 7.758401 7.929882 4.452153 4.786116 9.332016 9.469902 2.583407 3.127118 10.481342 10.324230 3.093337 2.533294 12.572596 0.000000 12.124059 11.829901 6.681862 5.275479 7.815175 4.248246 9.190144 2.807024 10.355550 2.177773 11.724498 1.109268 2.182133 12.745880 13.212872 7.043011 6.799018 5.463488 5.148039 7.949724 7.719140 4.786468 4.437711 9.475940 9.278776 3.134720 2.574529 10.308190 10.454977 2.532917 3.093130 12.551919 1.774648 0.000000 14.051538 13.931659 8.675446 7.362496 9.944131 6.101817 11.248081 4.781816 12.508988 3.541265 13.821250 2.205282 1.105738 14.636983 15.271013 8.804457 8.788540 7.472374 7.455968 10.030405 10.003123 6.273463 6.266362 11.369169 11.340099 4.941799 4.935998 12.579828 12.578007 3.820611 3.819917 14.705728 2.529774 2.532510 0.000000 13.217872 12.943856 7.863181 6.724842 9.241265 5.320194 10.418303 4.285180 11.768440 2.845714 12.988054 2.198129 1.106537 13.946770 14.220229 7.993393 7.780336 7.080047 6.840170 9.506748 9.317493 5.503353 5.200944 10.536915 10.361827 4.817645 4.471933 11.847475 11.979054 2.618396 3.168539 13.932038 3.108407 2.547103 1.787393 0.000000 13.073309 13.119888 7.870581 6.727176 9.249048 5.321339 10.433036 4.283965 11.783763 2.842704 13.003771 2.198024 1.106581 13.655482 14.404544 7.801822 7.990371 6.853119 7.068749 9.343503 9.491083 5.208957 5.498800 10.402736 10.530290 4.474858 4.811898 11.996303 11.861341 3.162576 2.616172 13.947267 2.549496 3.108444 1.787398 1.785423 0.000000 2.137357 3.867063 7.068376 8.309634 5.859682 9.559282 4.695828 10.825389 3.632724 12.093300 2.698810 13.369377 14.639940 1.111960 4.021324 6.919782 7.451385 8.190425 8.642508 5.680784 6.331671 9.456528 9.840637 4.447609 5.256925 10.739544 11.076624 4.344873 3.345063 12.314882 12.019424 2.297008 13.300653 13.566508 15.535341 14.864269 14.616882 0.000000 2.141799 4.167982 5.759046 6.893225 4.641860 8.114005 3.743437 9.323784 3.020592 10.581986 2.820293 11.822659 13.090912 1.109701 4.830256 5.507661 6.329674 6.649395 7.343338 4.261274 5.292924 7.942761 8.523102 3.328255 4.576743 9.150511 9.656066 3.954042 2.409687 10.896728 10.457876 2.948834 11.687320 12.079812 13.966827 13.386789 13.028010 1.805465 0.000000 2.060542 4.370991 6.757005 8.055503 5.856366 9.108404 4.678648 10.438464 4.163827 11.566076 3.371186 12.903049 14.065109 1.101608 4.544837 6.334763 7.156207 7.933360 8.601554 5.675736 6.595321 8.806506 9.401462 4.026085 5.245479 10.351027 10.859223 5.144269 3.922625 11.795480 11.337116 3.541108 12.833685 13.238630 15.002802 14.296529 13.915965 1.805318 1.799547 0.000000 3.278017 2.134705 7.470101 8.859220 6.393280 10.005420 4.982998 11.375107 4.083402 12.559037 2.705005 13.914921 15.114765 4.133843 1.111112 7.639477 7.303210 9.194786 8.914792 6.845564 6.485620 10.142444 9.877101 5.207052 4.731079 11.642713 11.409505 4.190556 4.759466 12.455479 12.677034 2.450676 14.134534 13.934773 16.061560 15.070196 15.252155 3.827713 4.955744 4.735438 0.000000 2.556834 2.127625 6.948961 8.451896 6.132341 9.424412 4.595568 10.890758 4.153118 11.946519 2.742424 13.384735 14.482815 3.660173 1.103940 6.884769 6.751261 8.817199 8.710455 6.618890 6.499475 9.387833 9.273470 4.470911 4.298618 11.182087 11.083546 4.644396 4.849658 11.825479 11.926548 3.064668 13.623371 13.533606 15.483356 14.426398 14.506576 3.765710 4.598481 3.929636 1.807976 0.000000 3.836532 2.061142 7.023998 8.458845 6.248498 9.409441 4.838317 10.832044 4.459717 11.875593 3.335102 13.282643 14.374035 5.084014 1.100786 7.199103 6.608102 8.989907 8.521000 6.945481 6.349500 9.552148 9.098395 5.064229 4.217610 11.256016 10.870884 4.561020 5.393733 11.628937 11.998044 3.638498 13.630606 13.305650 15.358031 14.212970 14.515026 5.121756 5.862272 5.563534 1.807336 1.810537 0.000000 C13H28O2 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 0 188.13789999999995 AuxInfo=1/0/N:13,14,15,12,10,8,6,4,3,5,7,9,11,1,2/E:(2,3)(14,15)/rA:43OOCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s2s9;s10;s12;s1;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8018496 0.1026572 0.1006701 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= 10731 NPrTT= 52402 LenC2= 8321 LenP2D= 25982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.24D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 192 192 192 192 193 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -661.310737931732 -661.432476426218 -0.121738494486 -661.694600951812 -0.262124525594 -661.699895854126 -0.005294902315 -661.705501432550 -0.005605578424 -661.705544297465 -0.000042864915 -661.705549755438 -0.000005457972 -661.705764169669 -0.000214414232 -661.705764267196 -0.000000097527 -661.705764316227 -0.000000049031 -661.705764338845 -0.000000022618 -661.705764341273 -0.000000002427 -661.705764341356 -0.000000000084 -661.705764341377 -0.000000000020 -661.705764341 14 6.581435093718e+02 -3.481775856025e+03 1.191187720266e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886717. IVT= 148768 IEndB= 148768 NGot= 402653184 MDV= 175201236 LenX= 175201236 LenY= 175158359 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= 21321 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231750456. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 8.85D-15 1.00D-09 XBig12= 1.20D+02 2.16D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 8.85D-15 1.00D-09 XBig12= 8.95D+00 4.52D-01. 129 vectors produced by pass 2 Test12= 8.85D-15 1.00D-09 XBig12= 4.02D-02 2.20D-02. 126 vectors produced by pass 3 Test12= 8.85D-15 1.00D-09 XBig12= 3.84D-06 1.88D-04. 46 vectors produced by pass 4 Test12= 8.85D-15 1.00D-09 XBig12= 1.07D-10 8.12D-07. 3 vectors produced by pass 5 Test12= 8.85D-15 1.00D-09 XBig12= 3.50D-15 4.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 562 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.967 0.714 136.373 0.585 0.689 128.056 220.183 -0.818 227.890 2.171 -1.584 215.212 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1921.100S 2017-07-28T21:47:34.000+02:00 -18.76171 -18.75764 -9.98901 -9.93709 -9.92814 -9.88824 -9.88249 -9.87932 -9.87906 -9.87848 -9.87814 -9.87786 -9.87693 -9.87470 -9.87314 -0.95791 -0.90320 -0.72406 -0.71338 -0.69475 -0.66928 -0.64092 -0.61593 -0.60867 -0.57984 -0.54542 -0.51580 -0.50549 -0.50038 -0.49790 -0.44619 -0.44085 -0.42048 -0.41187 -0.40660 -0.39020 -0.38047 -0.37473 -0.37261 -0.36783 -0.36070 -0.35908 -0.34980 -0.33382 -0.33256 -0.32771 -0.30810 -0.30457 -0.28975 -0.28664 -0.28385 -0.27529 -0.27247 -0.26936 -0.26631 -0.26432 -0.26164 -0.25863 -0.24622 -0.21291 -0.20275 0.05238 0.06935 0.09089 0.09233 0.09315 0.09516 0.10300 0.10730 0.11306 0.12000 0.12688 0.14048 0.14409 0.14839 0.15149 0.15180 0.15963 0.16259 0.16485 0.16960 0.17220 0.17873 0.18096 0.18340 0.18515 0.18946 0.19273 0.19593 0.20009 0.20204 0.20387 0.20683 0.20893 0.21737 0.23096 0.23626 0.23745 0.24260 0.24577 0.24909 0.25286 0.26212 0.27019 0.27795 0.28198 0.28344 0.28659 0.30913 0.31375 0.31414 0.31560 0.31589 0.32349 0.33050 0.33981 0.34353 0.35357 0.35763 0.37548 0.38556 0.38961 0.39157 0.40342 0.42359 0.43495 0.43942 0.45165 0.46392 0.48031 0.48996 0.49640 0.50331 0.51048 0.51703 0.53215 0.54408 0.56076 0.56251 0.60360 0.62263 0.71009 0.71509 0.76834 0.77725 0.84434 0.84909 0.85745 0.86822 0.88788 0.90455 0.91583 0.94792 0.96167 0.96720 0.97709 0.98231 0.98678 0.99770 1.01403 1.02404 1.03147 1.03684 1.04445 1.04924 1.07129 1.08573 1.08850 1.09894 1.10383 1.11022 1.13422 1.13870 1.14794 1.16167 1.17488 1.18169 1.18318 1.18883 1.19268 1.20870 1.23593 1.26771 1.28704 1.33297 1.34656 1.40413 1.48307 1.56674 1.65813 1.80729 22.45625 22.50451 22.52619 22.54948 22.57022 22.59417 22.62040 22.64462 22.66468 22.68116 22.69531 22.70151 22.70336 41.52003 41.56804 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 O O 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 -0.275660 -0.274473 -0.388333 -0.382457 -0.372213 -0.382379 -0.357745 -0.372020 -0.441340 -0.353690 0.037344 -0.356401 -0.697064 -0.511174 -0.501965 0.194774 0.195849 0.191063 0.191567 0.183934 0.188555 0.192193 0.192050 0.208904 0.224993 0.188685 0.188575 0.215464 0.196286 0.187588 0.187698 0.173469 0.194314 0.194557 0.214332 0.209772 0.209550 0.197770 0.208620 0.235804 0.192165 0.241827 0.229212 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 O O C C C C C C C C C C C C C -0.275660 -0.274473 0.002290 0.000173 0.000277 0.001864 0.076152 0.005239 -0.029590 0.021596 0.210813 0.032471 -0.063411 0.131020 0.161239 0.00000 -6.83720410e-01 5.80972482e-01 3.91425967e-01 1.88966645e+02 7.13808344e-01 1.36372765e+02 5.85010379e-01 6.88897902e-01 1.28055605e+02 -9.6390 -5.6614 -0.0013 -0.0002 0.0005 11.3751 20.1314 28.4249 29.9576 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9291 27.9544 29.9009 43.0536 60.3560 69.2018 77.4434 90.0522 106.7767 113.8568 126.9823 136.1401 140.7904 152.7559 167.7989 187.0819 206.3248 224.6753 243.1643 284.3319 289.5195 338.7700 378.2932 396.7329 457.5896 483.1600 507.2153 657.1227 719.5032 722.8478 731.2422 747.1331 775.3718 811.7110 841.4357 872.6640 887.7574 914.2358 967.6270 971.2199 995.4750 1003.1374 1010.0630 1020.2275 1035.0706 1053.7292 1066.0775 1073.2405 1079.6476 1082.7559 1107.2501 1112.3791 1116.3030 1121.8722 1131.4154 1152.0843 1169.8089 1184.0470 1205.8716 1211.3642 1239.9917 1242.2194 1268.0810 1272.5224 1276.1794 1283.9561 1286.9841 1292.7144 1294.5053 1302.7158 1324.3869 1334.6219 1341.4401 1350.0353 1353.2904 1355.4531 1368.0275 1389.2195 1427.8434 1434.4497 1449.4410 1452.7504 1459.3115 1459.3234 1462.7324 1464.4852 1465.0525 1469.8792 1475.4476 1476.3560 1478.1415 1480.5610 1482.3130 1486.9979 1488.6648 2841.2125 2926.5213 2944.2348 2945.5567 2948.2949 2949.6186 2951.6538 2956.3117 2962.2552 2968.0758 2971.2801 2979.2370 2981.0279 2984.2387 2990.3075 2994.1692 3001.5277 3003.1647 3015.4995 3026.1334 3030.0557 3040.2924 3056.9418 3062.9934 3067.9175 3069.3519 3099.0270 3118.0943 2.7045 2.0803 3.5936 3.3613 1.7463 2.3697 3.2500 2.6844 1.6406 1.8107 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