Gaussian 09 GINC-KIMIK2031 CBGUSER 000174469 EM64L-G09RevD.01 12-Sep-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 260.15749999999986 0 1 AuxInfo=1/0/N:20,14,16,19,15,17,13,10,11,18,12,7,8,9,6,4,5,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:36OOO1O1O1CCCCCC3C3CCC3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s7;s2s6;s8;s8;s3s6;s2s9;s8;s11s12;s11;s4s9;s5s10;s16s18;s10;s7;s10;s13;s13;s14;s14;s14;s15;s16;s16;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23301.inp" -scrdir="/scratch/" chk=000174469.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 000174469 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 14 15 16 16 16 17 18 19 19 20 20 20 6 7 9 13 12 17 18 7 9 12 8 21 10 11 14 13 17 18 20 22 15 16 15 23 24 25 26 27 28 19 29 30 31 19 32 33 34 35 36 1.4367 1.4357 1.4291 1.4335 1.2246 1.2266 1.2301 1.4988 1.5189 1.4694 1.5243 1.0825 1.568 1.5416 1.5511 1.4955 1.4686 1.5322 1.5331 1.0997 1.3441 1.5134 1.4784 1.0825 1.0828 1.0947 1.0959 1.0972 1.0857 1.52 1.0964 1.0968 1.1034 1.5112 1.0957 1.0954 1.0963 1.0936 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 7 7 9 1 1 6 6 8 7 7 7 10 10 11 2 2 6 6 13 8 8 8 18 18 20 8 8 15 3 3 6 2 2 9 9 23 8 8 8 25 25 26 11 11 12 11 11 11 19 19 29 4 4 9 5 5 10 16 16 16 18 18 32 10 10 10 34 34 35 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 12 9 12 12 8 21 8 21 21 10 11 14 11 14 14 6 17 13 17 17 18 20 22 20 22 22 15 16 16 6 15 15 23 24 23 24 24 25 26 27 26 27 27 12 28 28 19 29 30 29 30 30 9 31 31 10 19 19 18 32 33 32 33 33 34 35 36 35 36 36 114.1549 113.0697 119.546 121.0263 116.0811 115.8841 116.6157 120.2262 119.2723 114.5199 108.9197 113.2499 106.6908 109.0351 111.3284 107.6273 114.2626 112.9649 122.0466 115.8763 118.7294 111.0985 114.4445 108.8081 110.1694 105.1707 106.6243 124.5789 116.0295 119.3899 120.9575 121.5788 117.4575 117.047 117.4898 119.3999 118.9745 114.2928 112.5537 111.7132 110.8404 107.2152 107.7716 106.448 123.0467 121.1584 115.7925 111.1231 109.2428 111.4583 110.0266 108.7345 106.1329 123.4481 120.4874 116.0612 123.0909 120.9043 115.8812 110.1219 111.4239 109.942 108.2245 109.1401 107.9229 110.3519 111.7466 111.9181 107.1166 106.9101 108.563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 12 1 1 1 7 7 7 12 12 12 1 1 7 7 9 9 1 1 1 6 6 6 21 21 21 7 7 7 11 11 11 14 14 14 7 7 10 10 14 14 7 7 7 10 10 10 11 11 11 6 6 17 17 2 2 6 6 13 13 8 8 20 20 22 22 8 8 8 18 18 18 22 22 22 8 8 16 16 8 8 8 15 15 15 3 3 6 6 11 11 11 29 29 29 30 30 30 5 5 5 10 10 10 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 15 15 15 15 16 16 16 16 16 16 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 8 21 8 21 2 13 17 2 13 17 2 13 17 3 15 3 15 3 15 10 11 14 10 11 14 10 11 14 18 20 22 18 20 22 18 20 22 15 16 15 16 15 16 25 26 27 25 26 27 25 26 27 23 24 23 24 4 31 4 31 4 31 5 19 5 19 5 19 34 35 36 34 35 36 34 35 36 12 28 12 28 19 29 30 19 29 30 11 28 11 28 18 32 33 18 32 33 18 32 33 16 32 33 16 32 33 154.5451 3.2383 -3.9954 -155.3022 3.0212 69.9943 -130.9497 69.2104 136.1836 -64.7604 -131.2185 -64.2454 94.8106 -114.3966 64.7097 179.5724 -1.3213 20.3261 -160.5675 61.5415 -59.9591 -178.1822 128.7162 7.2157 -111.0075 -78.6917 159.8077 41.5845 -172.2953 62.1594 -56.9716 -48.2617 -173.807 67.0621 70.3327 -55.2126 -174.3435 -6.0021 173.5095 -127.4379 52.0738 111.6761 -68.8123 -172.026 -51.3403 67.1946 -53.3101 67.3756 -174.0895 66.1252 -173.1891 -54.6542 4.6834 153.0895 -153.8004 -5.3942 155.669 -24.9924 -69.778 109.5606 90.0085 -90.6528 -131.2201 52.7946 -3.3228 -179.3081 111.221 -64.7644 -175.7162 -56.6426 65.359 58.2532 177.3268 -60.6717 -55.3641 63.7094 -174.289 0.9954 -179.5976 -178.501 0.9061 -55.1742 66.407 -176.6285 124.3643 -114.0544 2.9101 -177.9771 2.5865 2.9225 -176.5139 52.8439 -67.2589 173.1354 -68.2784 171.6188 52.0131 175.8782 55.7754 -63.8304 129.5463 -108.4357 8.7723 -54.3736 67.6445 -175.1476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59808 LenC2= 10588 LenP2D= 35060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.67D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00226 0.00317 0.00500 0.00553 0.00692 0.00741 0.01138 0.01342 0.01664 0.01824 0.02008 0.02127 0.02275 0.02589 0.02667 0.02770 0.03209 0.03833 0.04112 0.04372 0.04599 0.04683 0.04837 0.05329 0.05382 0.05529 0.05535 0.05682 0.05986 0.06202 0.06443 0.07175 0.08670 0.09092 0.09321 0.10154 0.11325 0.12636 0.14122 0.14415 0.15404 0.15634 0.15903 0.15996 0.16000 0.16003 0.16004 0.16012 0.16022 0.16058 0.16201 0.16302 0.17944 0.18377 0.18788 0.19566 0.20741 0.21242 0.21931 0.22709 0.23433 0.24937 0.25080 0.25344 0.26434 0.26973 0.27574 0.28118 0.28452 0.29085 0.29299 0.29789 0.30253 0.30536 0.30639 0.31549 0.33196 0.33429 0.33754 0.33885 0.34013 0.34057 0.34094 0.34118 0.34182 0.34213 0.34248 0.34279 0.34341 0.34443 0.35242 0.35316 0.35509 0.35694 0.35713 0.35995 0.37987 0.54799 0.89216 0.91482 0.92855 RFO step: Lambda=-1.55520396D-06. 1 2 3 0.00126223 0.00000262 0.00000000 0.00000275 0.00000106 0.00000106 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.87351 2.85732 2.87871 2.84326 2.39907 2.36781 2.37910 2.82714 2.84311 2.86615 2.88678 2.07425 3.01137 2.90284 2.95035 2.82956 2.84984 2.90424 2.91025 2.10154 2.58974 2.86727 2.77276 2.07009 2.07285 2.08547 2.08580 2.08662 2.07296 2.94361 2.09571 2.08572 2.11016 2.88327 2.09421 2.08377 2.08451 2.08396 2.08393 2.02618 1.95577 2.11102 2.07619 2.01936 2.05008 1.95384 2.13639 2.02627 2.02371 1.87638 1.96397 1.86693 1.90487 1.95244 1.89987 2.03222 1.91923 2.10938 2.03191 2.08076 1.92071 1.99995 1.82590 1.95033 1.85832 1.89896 2.15659 2.02750 2.09842 2.09691 2.15115 2.03497 1.99328 2.00638 2.04452 2.09344 2.04268 1.94983 1.92855 1.92612 1.87489 1.89656 1.88594 2.17313 2.09869 2.01095 1.95843 1.90819 1.92449 1.88831 1.91867 1.86288 2.15253 2.13501 1.99374 2.13822 2.13237 2.01257 1.92920 1.90064 1.93740 1.89419 1.90963 1.89186 1.91101 1.94530 1.95200 1.88444 1.86032 1.90764 2.61809 -0.04582 -0.09546 -2.75937 -0.53946 0.66470 -2.84826 0.67117 1.87533 -1.63763 -2.88529 -1.68113 1.08909 -2.04086 1.08247 3.07157 -0.08828 0.33611 -2.82374 1.07423 -1.02372 -3.10928 2.31632 0.21837 -1.86719 -1.30231 2.88293 0.79737 -3.04298 1.02502 -1.05286 -0.90799 -3.12317 1.08213 1.19554 -1.01964 -3.09753 -0.17635 3.00484 -2.25777 0.92341 1.88996 -1.21204 -3.03696 -0.95065 1.13415 -0.98662 1.09969 -3.09869 1.11982 -3.07705 -0.99225 -0.00959 2.64736 -2.76962 -0.11268 -2.23236 0.84425 0.12710 -3.07947 2.90371 -0.30286 -2.16750 0.96810 0.07515 -3.07243 2.14638 -1.00120 -3.12452 -1.04072 1.10067 0.95878 3.04258 -1.09922 -1.08812 0.99568 3.13706 0.00110 -3.10804 3.10157 -0.00757 -0.90920 1.18591 -3.05432 2.27058 -1.91750 0.12546 -3.02127 0.08934 0.13920 -3.03338 0.85744 -1.22192 2.97981 -1.24919 2.95464 0.87319 3.00583 0.92647 -1.15498 2.20409 -1.99583 0.06540 -0.93153 1.15173 -3.07022 -0.00010 -0.00004 -0.00017 -0.00004 -0.00025 0.00011 -0.00010 -0.00005 -0.00008 -0.00019 -0.00003 -0.00001 0.00006 0.00002 -0.00001 0.00007 -0.00015 0.00001 0.00002 -0.00004 -0.00004 0.00003 0.00012 -0.00001 -0.00003 -0.00002 0.00002 0.00003 -0.00001 -0.00006 -0.00002 0.00002 0.00006 0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00003 -0.00004 0.00004 0.00000 -0.00004 0.00005 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00005 -0.00010 -0.00002 0.00006 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00006 -0.00005 -0.00002 -0.00005 0.00007 0.00002 0.00004 0.00001 -0.00002 -0.00001 -0.00004 -0.00005 0.00007 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00015 -0.00008 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00005 -0.00001 0.00004 -0.00003 0.00006 -0.00001 0.00003 0.00004 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 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-0.00054 -0.00275 -0.00095 0.00140 0.00128 0.00111 0.00139 0.00127 0.00111 0.00155 0.00143 0.00127 -0.00146 -0.00105 -0.00034 0.00006 -0.00074 -0.00041 -0.00045 -0.00179 -0.00145 -0.00150 -0.00243 -0.00281 0.00074 0.00036 0.00031 -0.00005 0.00003 -0.00001 -0.00038 -0.00029 0.00002 -0.00034 -0.00025 0.00202 0.00237 0.00216 0.00023 0.00058 0.00037 -0.00046 -0.00027 0.00004 -0.00010 -0.00041 -0.00010 -0.00021 -0.00009 -0.00004 -0.00080 -0.00015 -0.00011 0.00003 0.00012 -0.00004 0.00003 -0.00073 0.00008 0.00013 -0.00021 -0.00011 0.00012 0.00043 -0.00008 -0.00015 -0.00009 0.00001 0.00006 -0.00011 -0.00029 -0.00011 0.00002 0.00006 -0.00001 -0.00013 0.00005 -0.00002 0.00006 -0.00007 -0.00018 -0.00012 -0.00038 0.00028 0.00020 -0.00061 0.00053 -0.00022 0.00025 0.00007 -0.00009 0.00009 0.00019 -0.00014 -0.00016 0.00010 -0.00029 -0.00085 -0.00007 0.00049 0.00004 -0.00011 -0.00015 0.00031 0.00017 0.00007 -0.00027 0.00007 -0.00009 0.00004 0.00008 -0.00021 0.00004 -0.00038 -0.00028 0.00028 -0.00030 0.00033 0.00024 0.00028 0.00014 -0.00008 -0.00009 -0.00052 -0.00034 0.00036 -0.00003 -0.00006 0.00015 -0.00010 0.00015 -0.00004 -0.00008 0.00078 -0.00040 0.00003 0.00010 -0.00003 -0.00006 -0.00008 0.00009 0.00000 0.00018 -0.00014 -0.00004 0.00018 0.00003 0.00011 -0.00021 0.00002 -0.00014 0.00079 0.00053 0.00046 0.00020 -0.00102 -0.00124 0.00010 -0.00120 -0.00143 -0.00008 -0.00086 -0.00108 0.00026 0.00361 -0.00107 0.00360 -0.00109 0.00343 -0.00126 0.00012 0.00029 -0.00002 -0.00040 -0.00023 -0.00053 -0.00009 0.00008 -0.00023 -0.00018 -0.00019 0.00001 -0.00021 -0.00022 -0.00001 -0.00027 -0.00028 -0.00008 0.00071 0.00008 0.00085 0.00022 0.00107 0.00044 0.00107 0.00130 0.00092 0.00099 0.00122 0.00084 0.00079 0.00102 0.00064 -0.00022 0.00057 -0.00169 -0.00091 -0.00558 0.00180 -0.00643 0.00095 -0.00514 0.00224 -0.00179 0.00029 -0.00195 0.00013 -0.00213 -0.00006 0.00052 0.00039 0.00031 0.00066 0.00053 0.00045 0.00064 0.00051 0.00043 -0.00151 -0.00091 -0.00086 -0.00025 -0.00030 -0.00005 -0.00012 -0.00091 -0.00066 -0.00073 -0.00320 -0.00377 0.00164 0.00107 0.00031 0.00008 0.00007 0.00006 -0.00016 -0.00017 0.00010 -0.00013 -0.00014 0.00173 0.00191 0.00188 -0.00034 -0.00016 -0.00019 2.87305 2.85705 2.87875 2.84315 2.39865 2.36770 2.37889 2.82706 2.84307 2.86535 2.88663 2.07414 3.01140 2.90296 2.95031 2.82959 2.84910 2.90432 2.91037 2.10134 2.58963 2.86739 2.77320 2.07000 2.07271 2.08539 2.08581 2.08668 2.07285 2.94333 2.09560 2.08574 2.11022 2.88326 2.09408 2.08382 2.08449 2.08401 2.08386 2.02600 1.95565 2.11064 2.07647 2.01956 2.04947 1.95437 2.13617 2.02652 2.02377 1.87630 1.96406 1.86712 1.90474 1.95228 1.89997 2.03193 1.91838 2.10931 2.03241 2.08080 1.92060 1.99980 1.82622 1.95049 1.85840 1.89869 2.15665 2.02741 2.09846 2.09699 2.15094 2.03502 1.99290 2.00609 2.04480 2.09314 2.04301 1.95007 1.92882 1.92626 1.87480 1.89647 1.88542 2.17279 2.09905 2.01092 1.95837 1.90834 1.92438 1.88847 1.91863 1.86281 2.15331 2.13461 1.99377 2.13832 2.13234 2.01251 1.92911 1.90074 1.93740 1.89437 1.90949 1.89182 1.91119 1.94533 1.95211 1.88423 1.86034 1.90750 2.61888 -0.04529 -0.09500 -2.75917 -0.54048 0.66346 -2.84816 0.66997 1.87390 -1.63771 -2.88616 -1.68222 1.08935 -2.03725 1.08140 3.07517 -0.08937 0.33954 -2.82499 1.07435 -1.02343 -3.10929 2.31592 0.21814 -1.86772 -1.30240 2.88301 0.79714 -3.04317 1.02483 -1.05286 -0.90820 -3.12339 1.08211 1.19527 -1.01992 -3.09761 -0.17564 3.00492 -2.25692 0.92364 1.89103 -1.21160 -3.03589 -0.94935 1.13508 -0.98563 1.10092 -3.09785 1.12061 -3.07603 -0.99161 -0.00980 2.64793 -2.77131 -0.11358 -2.23794 0.84605 0.12067 -3.07853 2.89857 -0.30062 -2.16929 0.96839 0.07320 -3.07230 2.14424 -1.00126 -3.12400 -1.04033 1.10098 0.95944 3.04311 -1.09877 -1.08748 0.99619 3.13749 -0.00041 -3.10894 3.10071 -0.00783 -0.90950 1.18585 -3.05444 2.26967 -1.91816 0.12473 -3.02447 0.08557 0.14084 -3.03231 0.85775 -1.22184 2.97989 -1.24913 2.95447 0.87301 3.00593 0.92634 -1.15512 2.20582 -1.99392 0.06728 -0.93187 1.15156 -3.07042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000251 0.000049 0.008450 0.001263 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.285790e-06 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 1 1 2 2 3 4 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 14 14 15 16 16 16 17 18 19 19 20 20 20 6 7 9 13 12 17 18 7 9 12 8 21 10 11 14 13 17 18 20 22 15 16 15 23 24 25 26 27 28 19 29 30 31 19 32 33 34 35 36 1.5206 1.512 1.5233 1.5046 1.2695 1.253 1.259 1.4961 1.5045 1.5167 1.5276 1.0976 1.5936 1.5361 1.5613 1.4973 1.5081 1.5369 1.54 1.1121 1.3704 1.5173 1.4673 1.0954 1.0969 1.1036 1.1038 1.1042 1.097 1.5577 1.109 1.1037 1.1166 1.5258 1.1082 1.1027 1.1031 1.1028 1.1028 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 7 7 9 1 1 6 6 8 7 7 7 10 10 11 2 2 6 6 13 8 8 8 18 18 20 8 8 15 3 3 6 2 2 9 9 23 8 8 8 25 25 26 11 11 12 11 11 11 19 19 29 4 4 9 5 5 10 16 16 16 18 18 32 10 10 10 34 34 35 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 9 12 9 12 12 8 21 8 21 21 10 11 14 11 14 14 6 17 13 17 17 18 20 22 20 22 22 15 16 16 6 15 15 23 24 23 24 24 25 26 27 26 27 27 12 28 28 19 29 30 29 30 30 9 31 31 10 19 19 18 32 33 32 33 33 34 35 36 35 36 36 116.0915 112.0572 120.9526 118.9567 115.7008 117.4612 111.9466 122.4061 116.0968 115.9499 107.5089 112.5269 106.9674 109.1411 111.8666 108.8545 116.4378 109.9637 120.8588 116.4201 119.2187 110.0486 114.5887 104.6166 111.7455 106.4741 108.8023 123.5634 116.1672 120.2305 120.1439 123.2518 116.5955 114.2067 114.9569 117.1422 119.945 117.0369 111.7173 110.4975 110.3585 107.423 108.6647 108.0563 124.5113 120.2463 115.2187 112.2099 109.3314 110.265 108.1924 109.9317 106.7354 123.331 122.3272 114.2327 122.5111 122.1759 115.312 110.5348 108.8988 111.0048 108.5292 109.414 108.3955 109.4929 111.4577 111.8415 107.9706 106.5885 109.2998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 9 9 12 12 1 1 1 7 7 7 12 12 12 1 1 7 7 9 9 1 1 1 6 6 6 21 21 21 7 7 7 11 11 11 14 14 14 7 7 10 10 14 14 7 7 7 10 10 10 11 11 11 6 6 17 17 2 2 6 6 13 13 8 8 20 20 22 22 8 8 8 18 18 18 22 22 22 8 8 16 16 8 8 8 15 15 15 3 3 6 6 11 11 11 29 29 29 30 30 30 5 5 5 10 10 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 18 18 18 18 18 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 15 15 15 15 16 16 16 16 16 16 15 15 15 15 19 19 19 19 19 19 19 19 19 19 19 19 19 19 8 21 8 21 2 13 17 2 13 17 2 13 17 3 15 3 15 3 15 10 11 14 10 11 14 10 11 14 18 20 22 18 20 22 18 20 22 15 16 15 16 15 16 25 26 27 25 26 27 25 26 27 23 24 23 24 4 31 4 31 4 31 5 19 5 19 5 19 34 35 36 34 35 36 34 35 36 12 28 12 28 19 29 30 19 29 30 11 28 11 28 18 32 33 18 32 33 18 32 33 16 32 33 16 32 150.0057 -2.6253 -5.4694 -158.1003 -30.9088 38.0843 -163.1934 38.4554 107.4485 -93.8293 -165.315 -96.3219 62.4003 -116.9329 62.0211 175.988 -5.058 19.2577 -161.7882 61.5488 -58.6547 -178.1486 132.7151 12.5116 -106.9823 -74.6168 165.1797 45.6858 -174.3501 58.7296 -60.3247 -52.0242 -178.9445 62.0012 68.4992 -58.4211 -177.4754 -10.1041 172.1645 -129.3609 52.9077 108.2868 -69.4446 -174.005 -54.4682 64.9821 -56.529 63.0079 -177.5418 64.1612 -176.3019 -56.8516 -0.5494 151.6825 -158.6878 -6.4558 -127.9048 48.3719 7.2824 -176.4409 166.3705 -17.3528 -124.1887 55.4682 4.3056 -176.0375 122.9783 -57.3647 -179.0218 -59.6289 63.0636 54.9341 174.327 -62.9805 -62.3449 57.048 179.7405 0.0632 -178.0773 177.7066 -0.4339 -52.0932 67.9474 -174.9994 130.0947 -109.8647 7.1885 -173.1058 5.1186 7.9758 -173.7998 49.1275 -70.011 170.7307 -71.5733 169.2882 50.0299 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.15749999999986 AuxInfo=1/0/N:20,14,16,19,15,17,13,10,11,18,12,7,8,9,6,4,5,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:36OOO1O1O1CCCCCC3C3CCC3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s7;s2s6;s8;s8;s3s6;s2s9;s8;s11s12;s11;s4s9;s5s10;s16s18;s10;s7;s10;s13;s13;s14;s14;s14;s15;s16;s16;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.694878 0.000000 3.329353 3.882160 0.000000 4.459707 3.540501 3.667616 0.000000 5.433060 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7.382460 3.107602 5.266971 4.614292 3.481669 6.766136 2.876203 2.875165 4.922758 7.582307 4.526098 3.729398 2.184671 7.638205 2.151915 1.108209 4.248561 5.450536 2.618077 7.190334 8.609047 4.308669 5.271263 5.198790 3.929465 3.082317 2.475150 8.717473 0.000000 5.918241 8.508905 6.979547 7.900161 2.563762 6.284169 5.456978 4.023314 7.760427 3.520422 3.502904 5.927486 8.788275 4.480692 4.585982 2.207642 8.392274 2.159238 1.102683 4.705650 6.167146 3.791699 8.557706 9.799672 3.844054 5.239223 5.156167 4.719400 2.462223 2.588160 9.502176 1.793126 0.000000 4.399935 6.264319 7.461953 7.461649 2.708577 5.411033 4.023472 3.578441 6.443816 2.173068 4.722604 6.236281 7.102263 4.145622 5.829457 5.028532 7.427094 2.747990 4.172181 1.103078 3.913573 2.512095 6.850972 8.169617 4.280468 3.859383 5.205241 6.713057 5.357810 6.007362 8.298889 4.353515 4.811612 0.000000 3.173585 4.537755 6.361191 6.036668 3.903782 4.074621 2.710457 2.905722 4.871224 2.197813 4.306932 5.194330 5.504630 3.507465 5.173924 5.119298 5.857188 3.510170 4.768485 1.102782 2.311645 2.506967 5.382405 6.537108 4.087106 3.054751 4.380256 6.200965 5.456753 6.100150 6.647829 4.956278 5.639260 1.784245 0.000000 4.426002 5.794840 7.097815 6.414144 2.796264 4.972883 3.476898 2.938276 5.894807 2.202608 4.318410 5.851395 6.828175 2.853198 5.485779 4.717236 6.570753 2.847233 4.295595 1.102768 3.159910 3.105076 6.851046 7.834507 3.012055 2.296780 3.891619 6.439027 4.727645 5.805813 7.444138 4.839687 4.920767 1.768461 1.798917 0.000000 0.6804489 0.2411537 0.2144570 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59808 LenC2= 10580 LenP2D= 34999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.11D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 227 227 227 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -955.590912025783 -955.701977826235 -0.111065800452 -955.827913300273 -0.125935474038 -955.110949613383 0.716963686890 -955.899870892064 -0.788921278681 -955.957249298659 -0.057378406595 -955.961331972521 -0.004082673862 -955.961682370533 -0.000350398012 -955.961696005290 -0.000013634758 -955.961698354049 -0.000002348758 -955.961745027833 -0.000046673785 -955.961745134459 -0.000000106626 -955.961745379101 -0.000000244642 -955.961745564835 -0.000000185733 -955.961745580387 -0.000000015553 -955.961745581361 -0.000000000974 -955.961745581489 -0.000000000128 -955.961745581507 -0.000000000018 -955.961745581525 -0.000000000017 -955.961745582 19 9.530139469321e+02 -5.514822815272e+03 1.965124011404e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.58177842e-01 -8.86426777e-03 -1.83578752e-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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012621837 0.018433765 0.056277041 0.000180312 0.061607584 0.020371100 0.048412344 -0.037333838 0.014951393 0.003735594 -0.031445880 -0.030956242 -0.032785987 0.024114218 -0.011004694 0.029101624 0.006444803 -0.020489934 -0.016870917 -0.013543893 -0.022095493 -0.001445946 -0.006670497 -0.006126162 -0.016694272 -0.014709507 0.000959536 -0.006619518 0.007988283 -0.003721445 -0.016937080 0.009382263 -0.003079631 -0.048288913 -0.002862625 -0.016574659 0.009714894 -0.029446692 0.003110920 0.001305220 -0.000088425 -0.002678404 0.020260914 0.002238491 0.005963369 0.010573786 -0.005387462 -0.001088870 0.000907025 0.015689728 -0.002196738 0.021444998 -0.015776055 0.013318439 -0.009685207 0.002613403 -0.002326764 0.001131403 0.002480308 -0.001103901 0.005221284 0.010696858 -0.001463963 0.006023545 -0.005591929 0.005903068 -0.004106696 -0.003914698 0.007372145 0.009639831 0.001447270 -0.004057709 -0.005606263 -0.001142805 -0.000980876 -0.000350393 0.006110268 0.000542414 0.003362632 -0.004044092 -0.001817241 0.000404480 -0.006830871 0.000924303 -0.004231617 0.001529002 -0.006821196 0.004231168 -0.004790163 0.000226626 0.002316305 0.012046030 0.002526677 0.003701185 -0.003046386 0.006775985 -0.005904110 -0.000313514 0.000527708 -0.003614542 0.000428804 0.002230189 0.006503136 0.002602255 0.001241552 -0.002408385 0.001085998 -0.004638543 0.061607584 0.015344148 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -955.999806405180 -955.999848283413 -0.000041878233 -955.999845669922 0.000002613492 -955.999849242919 -0.000003572997 -955.999849264973 -0.000000022054 -955.999849363207 -0.000000098234 -955.999849365121 -0.000000001914 -955.999849365198 -0.000000000076 -955.999849365295 -0.000000000097 -955.999849365302 -0.000000000007 -955.999849365 10 9.515983345526e+02 -5.488093569830e+03 1.952875200441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811836 -18.805331 -18.792936 -18.771203 -18.770219 -10.013708 -10.006114 -10.002113 -9.997072 -9.994031 -9.982186 -9.978778 -9.962439 -9.958400 -9.934902 -9.934783 -9.928538 -9.926263 -9.912641 -9.895420 -1.009747 -0.990105 -0.981580 -0.966307 -0.960882 -0.809179 -0.743735 -0.733554 -0.710667 -0.687758 -0.652510 -0.630729 -0.625373 -0.616009 -0.604508 -0.563779 -0.552902 -0.528270 -0.489466 -0.475432 -0.474376 -0.465410 -0.449096 -0.444618 -0.438834 -0.424764 -0.419707 -0.402804 -0.395749 -0.393262 -0.385909 -0.384162 -0.377412 -0.375777 -0.371551 -0.365573 -0.359629 -0.355762 -0.350305 -0.343549 -0.337557 -0.326040 -0.324362 -0.315801 -0.311561 -0.307170 -0.283389 -0.258707 -0.257111 -0.248110 -0.230510 -0.217498 -0.212331 -0.119022 -0.110971 -0.080280 -0.030299 0.005764 0.008115 0.037177 0.052600 0.061939 0.070962 0.078568 0.090016 0.094086 0.100150 0.110136 0.111470 0.115419 0.119731 0.120909 0.131280 0.139276 0.142306 0.143353 0.147431 0.150155 0.154336 0.165608 0.171974 0.173942 0.182786 0.187438 0.196252 0.198049 0.203200 0.211058 0.222137 0.229405 0.234299 0.245922 0.254172 0.259140 0.267795 0.280638 0.289385 0.292939 0.296892 0.300893 0.303239 0.311364 0.322321 0.328687 0.332399 0.343673 0.348415 0.356994 0.367367 0.370205 0.375426 0.391379 0.393129 0.399790 0.408122 0.411548 0.419609 0.432844 0.437675 0.443732 0.455539 0.458141 0.464002 0.475672 0.489523 0.493492 0.499669 0.508409 0.511011 0.526616 0.531795 0.533530 0.559623 0.564298 0.590650 0.600519 0.613564 0.633955 0.656542 0.681684 0.684746 0.696319 0.734535 0.738053 0.778551 0.787398 0.792109 0.805562 0.815256 0.834009 0.844490 0.858562 0.874816 0.883266 0.906365 0.916990 0.921269 0.927456 0.932098 0.950509 0.967452 0.977517 0.985520 0.989613 0.997495 1.030550 1.056425 1.069518 1.081291 1.100773 1.108031 1.124075 1.132050 1.137990 1.154975 1.161134 1.174542 1.180492 1.210571 1.219450 1.262133 1.278809 1.295142 1.346209 1.378775 1.452676 1.512592 1.640179 1.670551 1.678940 1.706093 1.732666 22.296902 22.439986 22.485405 22.503942 22.531333 22.559921 22.582479 22.605197 22.607396 22.624348 22.641281 22.661768 22.684203 22.732069 22.743071 41.486956 41.506465 41.520422 41.527793 41.555195 29.117567 29.117028 29.116947 29.116781 29.116823 15.954962 15.954609 15.955765 15.953846 15.953355 15.954440 15.956303 15.957443 15.954834 15.956212 15.956637 15.952477 15.955507 15.955593 15.956173 2.214080 2.389332 2.656877 2.635988 2.647164 1.448846 1.487254 1.622085 1.923963 1.506073 1.868901 1.660810 1.454835 1.720428 1.431156 1.523802 1.498835 1.624724 1.321658 1.600207 1.434618 1.501182 1.392805 1.196862 1.188843 1.246739 1.352863 1.602991 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2.207721 2.245058 2.281264 2.645457 2.271798 2.581219 2.484661 2.419664 2.453426 2.461055 2.795622 2.637532 2.573857 2.716277 2.748029 2.836285 2.901745 2.879226 2.824260 2.844113 3.014073 2.844098 2.906325 2.829175 2.937363 2.998356 2.849228 2.971848 2.796621 2.831844 2.640842 2.764364 2.883621 2.855586 2.686912 2.772331 2.835346 2.712106 2.647082 2.767936 2.770567 3.186794 2.924788 2.802045 2.952597 2.844022 3.103033 3.475201 5.272553 5.177832 5.116193 5.203202 5.235371 57.419375 57.418644 57.406704 57.398643 57.405524 57.407163 57.404988 57.400339 57.390987 57.393438 57.376610 57.394036 57.397001 57.400432 57.398541 105.844380 105.843690 105.842365 105.843852 105.841725 9.515983345526D+02 PT4943.100S 2017-09-12T12:18:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.213313 -0.229436 -0.168955 -0.141751 -0.159293 0.156184 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0.84556 0.23398 0.22828 0.13614 1.17436 0.81392 0.74658 0.62999 0.89991 0.94240 0.78783 0.20305 0.18442 0.25538 1.17424 0.81415 0.72031 0.70396 0.85656 0.91653 0.91049 0.09793 0.21677 0.21370 1.17466 0.81383 0.79988 0.48226 0.92285 0.68990 0.85747 0.14069 0.14402 0.09783 1.17469 0.81376 0.79182 0.37674 0.87187 0.90825 0.65349 0.06378 0.04442 0.15575 1.17426 0.81415 0.72486 0.66284 0.91212 0.86465 0.90625 0.17592 0.08544 0.19714 1.17420 0.81432 0.72146 0.72422 0.93585 0.85185 0.93504 0.22800 0.13358 0.24318 0.51298 0.20461 0.50677 0.21857 0.50856 0.23136 0.51182 0.25493 0.51107 0.25351 0.51000 0.25619 0.50738 0.23528 0.50957 0.23051 0.50909 0.24657 0.51322 0.23448 0.50815 0.30918 0.50683 0.25437 0.50893 0.23173 0.50783 0.24907 0.51311 0.24313 0.51010 0.25725 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 O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.264194 -0.263970 -0.201439 -0.169628 -0.179839 0.156769 -0.324406 0.214604 0.243162 -0.187955 0.580984 0.171061 -0.420171 -0.769061 -0.637838 -0.624642 -0.123405 0.145434 -0.517627 -0.761692 0.282402 0.274661 0.260086 0.233258 0.235419 0.233803 0.257342 0.259922 0.244343 0.252297 0.182668 0.238798 0.259333 0.243104 0.243767 0.232652 0.00000 -9.16655527e-02 -1.79616167e-01 2.78097055e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2330 -0.4565 0.7069 0.8731 -121.2517 -121.6273 -119.7168 15.8158 3.4216 -1.9329 -0.3865 -0.7620 1.1485 15.8158 3.4216 -1.9329 197.5931 -12.4975 43.3051 -33.1611 -29.4311 36.5886 -6.2213 4.0625 3.1379 -5.9422 -4867.8992 -1408.1942 -779.8131 277.1563 21.3311 15.3302 -47.5728 92.6854 -57.7872 -1122.2136 -882.2456 -356.4998 -2.8388 -8.5520 11.6088 0 -955.9998494 5.815E-9 1.183E-4 -0.28734,-0.5665338,0.8538738,11.7586775,2.5438964,-1.437063 C01 [X(C15H16O5)] -0.0916656 -0.1796162 0.2780971 @ 0.000049759 -0.000123512 -0.000104604 0.000058078 -0.000193229 -0.000103054 -0.000231597 0.000125931 0.000076035 0.000088352 -0.000275735 -0.000060380 0.000073890 -0.000042581 0.000075796 -0.000086895 -0.000086487 0.000119510 0.000079142 0.000067825 0.000013616 0.000053131 -0.000002755 -0.000015690 0.000000432 -0.000183643 -0.000001622 -0.000027133 -0.000044817 0.000146999 0.000093771 -0.000018349 0.000017347 0.000383035 0.000113442 -0.000202681 0.000078735 0.000019930 0.000133157 -0.000079154 -0.000025291 0.000091136 -0.000228495 -0.000085342 0.000058026 -0.000096673 0.000079863 -0.000026449 -0.000365457 0.000739588 0.000035953 -0.000075834 0.000079970 -0.000177969 0.000073495 -0.000044733 0.000071729 -0.000024667 -0.000013640 -0.000027820 -0.000015285 -0.000020792 -0.000025793 -0.000004893 0.000034182 -0.000029602 -0.000033064 0.000011427 -0.000023227 -0.000033929 -0.000002703 -0.000069735 0.000022196 0.000023141 -0.000004638 0.000019481 0.000016858 -0.000034530 0.000029408 0.000018674 -0.000032518 0.000038651 0.000010512 0.000007102 0.000001454 -0.000005077 0.000012099 0.000003151 -0.000014421 -0.000002296 0.000135473 -0.000207221 0.000052856 -0.000004275 -0.000005015 -0.000018352 -0.000022276 0.000009799 -0.000009494 0.000014110 0.000016798 0.000020035 0.000019507 0.000017162 0.000022665 0.000014374 0.000010241 0.000016394 260.15749999999986 AuxInfo=1/0/N:20,14,16,19,15,17,13,10,11,18,12,7,8,9,6,4,5,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:36OOO1O1O1CCCCCC3C3CCC3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s7;s2s6;s8;s8;s3s6;s2s9;s8;s11s12;s11;s4s9;s5s10;s16s18;s10;s7;s10;s13;s13;s14;s14;s14;s15;s16;s16;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000174469 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H16O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.15749999999986 0 1 AuxInfo=1/0/N:20,14,16,19,15,17,13,10,11,18,12,7,8,9,6,4,5,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:36OOO1O1O1CCCCCC3C3CCC3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s7;s2s6;s8;s8;s3s6;s2s9;s8;s11s12;s11;s4s9;s5s10;s16s18;s10;s7;s10;s13;s13;s14;s14;s14;s15;s16;s16;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16673.inp" -scrdir="/scratch/" chk=000174469-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 000174469 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000690 0.000138 0.016591 0.005231 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.543588e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1627.6202313047 232 544 232 73 73 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 36 36 36 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 0 260.15749999999986 AuxInfo=1/0/N:20,14,16,19,15,17,13,10,11,18,12,7,8,9,6,4,5,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:36OOO1O1O1CCCCCC3C3CCC3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s7;s2s6;s8;s8;s3s6;s2s9;s8;s11s12;s11;s4s9;s5s10;s16s18;s10;s7;s10;s13;s13;s14;s14;s14;s15;s16;s16;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.942817 0.000000 3.466994 4.304718 0.000000 4.354472 3.516824 3.310425 0.000000 5.525475 7.766962 7.635914 7.799689 0.000000 1.520596 2.573897 2.417843 2.885642 6.130374 0.000000 1.512027 3.079171 3.751271 3.609694 4.844572 1.496060 0.000000 2.598108 4.594105 4.316780 4.354759 3.573616 2.649792 1.527619 0.000000 2.566727 1.523346 2.847901 2.433274 7.445612 1.504509 2.610953 3.968591 0.000000 3.078987 5.409843 5.550375 5.864696 2.454944 3.794545 2.517496 1.593550 5.097238 0.000000 3.122177 5.375492 3.664076 4.546237 4.089687 2.936584 2.547808 1.536118 4.381338 2.550365 0.000000 2.518883 3.924699 1.269531 3.148671 6.397177 1.516701 2.595327 3.051831 2.557951 4.295838 2.511878 0.000000 3.066769 1.504586 3.523579 3.746061 8.434842 2.610853 3.679809 5.125563 1.497338 5.998566 5.520385 3.534589 0.000000 3.901279 5.140316 5.146727 4.208945 3.773148 3.561367 2.482572 1.561257 4.566653 2.613462 2.519378 3.979643 5.911519 0.000000 3.083107 5.110198 2.409856 4.063234 5.430190 2.538878 2.900211 2.562312 3.863286 3.698986 1.370432 1.467283 4.909177 3.518010 0.000000 4.497205 6.867712 4.910553 5.834961 3.553166 4.453440 3.929331 2.591817 5.894287 3.014735 1.517294 3.891423 7.029237 3.157123 2.504813 0.000000 3.912818 2.482654 3.206172 1.252989 8.156286 2.560648 3.517746 4.630678 1.508068 5.990694 4.951167 3.163694 2.592458 4.786559 4.385699 6.381277 0.000000 4.460757 6.885211 6.427677 6.877510 1.258966 5.041610 3.879342 2.565247 6.429471 1.536857 2.915101 5.203693 7.408453 3.154458 4.221192 2.534108 7.193809 0.000000 4.817580 7.444187 6.035249 7.017786 2.441056 5.226419 4.417322 3.047196 6.710764 2.587465 2.552524 4.939801 7.702003 3.766890 3.674146 1.557693 7.419570 1.525761 0.000000 3.664754 5.400428 6.602758 6.383608 2.809909 4.486065 3.036917 2.636938 5.499530 1.540036 3.953188 5.365137 6.288166 3.140756 5.038454 4.468440 6.394509 2.547034 3.937174 0.000000 2.175230 2.735913 4.590826 3.755495 5.129658 2.210824 1.097645 2.237390 2.769988 2.945309 3.526563 3.538633 3.752321 2.685869 3.961578 4.807823 3.566230 4.369047 5.176642 2.892507 0.000000 2.640712 5.325476 5.292117 6.155615 3.145188 3.681576 2.678545 2.161148 5.016684 1.112090 2.729836 4.114333 5.699196 3.521798 3.604517 3.298087 6.113712 2.137295 2.779575 2.170817 3.264977 0.000000 2.750610 2.194398 3.637417 4.592801 8.266499 2.786853 3.780162 5.160851 2.222292 5.813394 5.478956 3.603434 1.095442 6.188903 4.870821 6.937795 3.541715 7.210402 7.458463 6.158041 3.992083 5.323129 0.000000 4.154818 2.204473 4.009889 4.035677 9.496563 3.558914 4.697129 6.126811 2.254980 7.071422 6.456895 4.294696 1.096907 6.805870 5.735226 7.964347 2.807804 8.468532 8.722166 7.342374 4.715276 6.790432 1.869654 0.000000 4.779300 6.235653 5.906099 5.131342 3.217409 4.538984 3.464089 2.220478 5.629016 2.852270 2.818962 4.747149 6.972273 1.103585 3.989527 2.883850 5.813542 2.818091 3.363485 3.444979 3.717858 3.853296 7.198502 7.876109 0.000000 4.138164 4.952975 5.826696 4.469008 3.997437 3.923195 2.679009 2.205142 4.696523 2.885510 3.486508 4.673546 5.966130 1.103756 4.442094 4.169985 4.918776 3.612452 4.543937 2.829514 2.417477 3.846437 6.298265 6.845424 1.779221 0.000000 4.185805 5.019804 4.697267 3.366198 4.800065 3.431101 2.764969 2.203691 4.250198 3.572681 2.738908 3.682360 5.703637 1.104193 3.379223 3.501258 4.152428 4.117979 4.462940 4.166509 3.007213 4.347236 6.131206 6.482683 1.793628 1.786905 0.000000 4.049988 6.051154 2.633287 4.733525 6.027948 3.511642 3.995593 3.556173 4.718539 4.567360 2.143805 2.174356 5.672722 4.406151 1.096962 2.711385 5.124366 4.832808 3.962020 5.992677 5.057714 4.409674 5.591123 6.407027 4.708696 5.402266 4.193796 0.000000 5.184224 7.259300 5.463427 5.839605 3.596710 4.950217 4.330480 2.911260 6.291255 3.473284 2.155485 4.460102 7.559308 2.885766 3.157011 1.109004 6.561446 2.854685 2.175998 4.737514 5.066565 4.034650 7.604626 8.457086 2.322904 3.908462 3.133088 3.367541 0.000000 5.067383 7.470581 4.870301 6.248384 4.478233 4.942544 4.702520 3.529562 6.359777 3.994836 2.163434 4.064591 7.431644 4.144595 2.597542 1.103715 6.808486 3.486060 2.194715 5.495271 5.669140 4.077688 7.295052 8.309456 3.893092 5.196881 4.310114 2.334211 1.775669 0.000000 4.766817 2.707873 4.004804 2.076842 9.190828 3.540966 4.497246 5.695702 2.214390 6.999620 6.061814 4.166029 2.734933 5.806564 5.456074 7.497277 1.116646 8.253587 8.521819 7.283023 4.398550 7.095357 3.805522 2.524297 6.843288 5.829319 5.162838 6.146856 7.669059 7.909069 0.000000 4.656309 7.482669 5.938590 7.382460 3.107602 5.266971 4.614293 3.481669 6.766137 2.876203 2.875165 4.922758 7.582307 4.526098 3.729398 2.184671 7.638205 2.151916 1.108209 4.248561 5.450536 2.618077 7.190334 8.609047 4.308670 5.271263 5.198791 3.929465 3.082318 2.475150 8.717473 0.000000 5.918240 8.508905 6.979546 7.900161 2.563761 6.284168 5.456977 4.023314 7.760427 3.520421 3.502904 5.927486 8.788275 4.480691 4.585981 2.207641 8.392274 2.159238 1.102682 4.705649 6.167146 3.791699 8.557706 9.799672 3.844054 5.239222 5.156167 4.719400 2.462223 2.588160 9.502176 1.793127 0.000000 4.399935 6.264318 7.461953 7.461649 2.708578 5.411032 4.023473 3.578441 6.443816 2.173068 4.722604 6.236281 7.102262 4.145621 5.829457 5.028532 7.427094 2.747990 4.172181 1.103077 3.913573 2.512095 6.850972 8.169617 4.280468 3.859383 5.205241 6.713058 5.357810 6.007363 8.298889 4.353515 4.811612 0.000000 3.173584 4.537755 6.361191 6.036669 3.903782 4.074621 2.710458 2.905723 4.871224 2.197813 4.306932 5.194330 5.504630 3.507465 5.173925 5.119299 5.857188 3.510170 4.768486 1.102783 2.311645 2.506967 5.382405 6.537109 4.087106 3.054751 4.380256 6.200965 5.456754 6.100151 6.647829 4.956278 5.639260 1.784245 0.000000 4.426002 5.794840 7.097814 6.414144 2.796264 4.972882 3.476898 2.938276 5.894806 2.202608 4.318409 5.851395 6.828174 2.853197 5.485778 4.717236 6.570753 2.847233 4.295595 1.102768 3.159910 3.105076 6.851046 7.834507 3.012054 2.296780 3.891619 6.439027 4.727644 5.805813 7.444137 4.839687 4.920767 1.768461 1.798917 0.000000 C15H16O5 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 0 260.15749999999986 AuxInfo=1/0/N:20,14,16,19,15,17,13,10,11,18,12,7,8,9,6,4,5,3,2,1/CRV:5.3,6.3,9.3,10.3,11.3,16.1,17.1,18.1/rA:36OOO1O1O1CCCCCC3C3CCC3CC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1;s1s6;s7;s2s6;s8;s8;s3s6;s2s9;s8;s11s12;s11;s4s9;s5s10;s16s18;s10;s7;s10;s13;s13;s14;s14;s14;s15;s16;s16;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6804490 0.2411537 0.2144570 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59808 LenC2= 10580 LenP2D= 34999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.11D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -955.642447197847 -955.741307905342 -0.098860707496 -955.855866230686 -0.114558325344 -955.094749280594 0.761116950092 -955.936379412828 -0.841630132234 -955.986373625217 -0.049994212389 -955.998644482592 -0.012270857375 -955.999665486193 -0.001021003601 -955.999709484736 -0.000043998543 -955.999725268852 -0.000015784116 -955.999843750508 -0.000118481656 -955.999843561087 0.000000189420 -955.999844212794 -0.000000651707 -955.999844417709 -0.000000204916 -955.999844457539 -0.000000039830 -955.999844460197 -0.000000002658 -955.999844460438 -0.000000000241 -955.999844460469 -0.000000000031 -955.999844460481 -0.000000000012 -955.999844460 19 9.515983516396e+02 -5.488093796491e+03 1.952875369086e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605127. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 4.05D+02 1.02D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 2.15D+02 2.82D+00. 108 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 6.11D-01 6.41D-02. 108 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 4.40D-04 1.54D-03. 82 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 5.59D-08 1.70D-05. 10 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 5.86D-12 2.60D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 1.99D-15 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 527 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.064 10.188 156.960 -15.886 0.446 131.619 394.175 58.521 303.329 -60.760 4.944 259.076 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3375.400S 2017-09-12T12:32:44.000+02:00 -18.81183 -18.80533 -18.79293 -18.77119 -18.77022 -10.01370 -10.00612 -10.00210 -9.99707 -9.99403 -9.98219 -9.97877 -9.96244 -9.95840 -9.93490 -9.93478 -9.92855 -9.92627 -9.91263 -9.89543 -1.00974 -0.99010 -0.98157 -0.96630 -0.96088 -0.80918 -0.74374 -0.73356 -0.71067 -0.68776 -0.65251 -0.63073 -0.62537 -0.61601 -0.60451 -0.56378 -0.55290 -0.52827 -0.48947 -0.47543 -0.47437 -0.46541 -0.44910 -0.44462 -0.43883 -0.42476 -0.41970 -0.40280 -0.39575 -0.39326 -0.38591 -0.38416 -0.37741 -0.37578 -0.37155 -0.36557 -0.35963 -0.35576 -0.35031 -0.34355 -0.33756 -0.32604 -0.32436 -0.31580 -0.31156 -0.30717 -0.28339 -0.25871 -0.25711 -0.24811 -0.23051 -0.21750 -0.21232 -0.11902 -0.11097 -0.08027 -0.03029 0.00577 0.00811 0.03717 0.05260 0.06195 0.07097 0.07857 0.09002 0.09407 0.10015 0.11014 0.11147 0.11542 0.11973 0.12092 0.13128 0.13929 0.14232 0.14336 0.14744 0.15016 0.15433 0.16561 0.17197 0.17394 0.18279 0.18744 0.19624 0.19804 0.20320 0.21107 0.22213 0.22942 0.23431 0.24590 0.25418 0.25914 0.26779 0.28065 0.28937 0.29295 0.29691 0.30091 0.30325 0.31135 0.32233 0.32868 0.33241 0.34367 0.34843 0.35699 0.36737 0.37021 0.37542 0.39135 0.39314 0.39980 0.40811 0.41152 0.41962 0.43288 0.43773 0.44374 0.45552 0.45815 0.46401 0.47568 0.48954 0.49349 0.49968 0.50841 0.51102 0.52665 0.53181 0.53353 0.55963 0.56430 0.59070 0.60052 0.61357 0.63400 0.65654 0.68169 0.68475 0.69633 0.73455 0.73803 0.77854 0.78739 0.79212 0.80554 0.81525 0.83402 0.84449 0.85855 0.87479 0.88327 0.90636 0.91698 0.92127 0.92747 0.93210 0.95050 0.96745 0.97751 0.98553 0.98962 0.99750 1.03056 1.05643 1.06952 1.08130 1.10077 1.10803 1.12409 1.13206 1.13800 1.15498 1.16113 1.17454 1.18050 1.21057 1.21945 1.26218 1.27882 1.29515 1.34619 1.37877 1.45266 1.51263 1.64019 1.67056 1.67893 1.70609 1.73265 22.29690 22.43999 22.48541 22.50395 22.53133 22.55992 22.58248 22.60519 22.60740 22.62435 22.64128 22.66177 22.68420 22.73207 22.74307 41.48696 41.50647 41.52042 41.52780 41.55519 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 O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.264189 -0.263976 -0.201441 -0.169634 -0.179953 0.156628 -0.324583 0.214804 0.243224 -0.187868 0.580860 0.171053 -0.420116 -0.769129 -0.637856 -0.624558 -0.123445 0.145673 -0.517715 -0.761808 0.282567 0.274618 0.260079 0.233238 0.235378 0.233833 0.257330 0.259964 0.244327 0.252274 0.182659 0.238822 0.259336 0.243115 0.243804 0.232684 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O C C C C C C C C C C C C C C C -0.264189 -0.263976 -0.201441 -0.169634 -0.179953 0.156628 -0.042016 0.214804 0.243224 0.086750 0.580860 0.171053 0.073201 -0.042588 -0.377892 -0.127957 0.059214 0.145673 -0.019557 -0.042205 0.00000 -9.68454360e-02 1.35262762e-01 -3.00740529e-01 2.16063572e+02 1.01882792e+01 1.56960246e+02 -1.58862149e+01 4.46346352e-01 1.31619049e+02 -6.8577 -0.0006 -0.0004 0.0004 2.7388 13.9586 31.6124 45.1056 58.9409 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.4189 45.0816 58.9208 78.4970 90.0647 112.3591 121.7233 128.8371 176.9509 181.6636 195.8158 223.9836 246.5256 254.4494 268.0101 287.1849 293.7574 301.1833 327.3445 343.7779 390.5958 392.9299 408.9657 444.3707 470.6046 507.2329 550.0190 557.3491 575.0974 598.4992 621.6745 629.4732 677.2541 706.3319 747.1835 756.4922 784.3830 817.9415 823.6137 834.4828 861.6905 891.2820 898.1987 909.5007 948.6530 956.6731 969.2474 983.2719 987.5648 1005.7763 1053.1669 1055.2921 1084.8781 1101.6085 1108.7955 1126.3890 1129.2724 1142.1553 1150.9970 1176.8154 1208.1248 1224.7194 1242.1373 1264.9602 1272.3009 1283.5476 1313.9321 1321.2189 1334.3145 1342.0598 1352.8673 1380.1459 1394.8029 1404.2011 1432.3088 1451.1996 1462.5663 1466.1277 1468.2502 1477.3555 1480.7494 1490.3399 1570.9007 1626.2424 1631.2322 1635.6137 2920.6554 2958.9889 2976.5488 2991.9417 2992.3890 3005.3647 3058.0664 3075.9027 3085.4462 3090.3124 3092.0714 3097.9700 3103.1430 3108.0522 3131.1374 3190.5797 6.4503 4.7167 7.3308 4.5724 5.2912 5.0402 3.6899 7.6099 1.1332 1.6193 3.4053 4.7811 2.8128 2.1523 4.3328 4.2884 3.0670 3.1079 3.3381 3.7115 3.4756 4.2943 5.3721 4.6548 4.2755 4.3327 4.1480 5.1366 4.6723 4.7777 5.2392 5.1698 3.5909 4.4912 2.7330 6.4872 3.2335 7.0981 3.2935 2.1956 2.7393 2.1023 1.7703 2.1591 1.7742 2.3598 2.0037 2.0521 1.4765 2.1888 1.3837 2.2161 2.1147 1.9022 1.6968 2.2554 1.3729 2.4890 1.7107 1.6911 3.0232 1.3711 1.9638 1.7019 1.9222 1.3587 1.8768 1.6637 3.6979 2.1020 1.8077 1.6988 1.2194 1.2149 2.9895 1.0891 1.0770 1.2240 1.0731 1.0513 1.0612 1.0537 10.9823 8.8594 9.4475 8.0562 1.0878 1.0810 1.0655 1.0515 1.0467 1.0362 1.0961 1.0532 1.0992 1.0995 1.1009 1.0977 1.0965 1.0942 1.0915 1.1194 0.0038 0.0056 0.0150 0.0166 0.0253 0.0375 0.0322 0.0744 0.0209 0.0315 0.0769 0.1413 0.1007 0.0821 0.1834 0.2084 0.1559 0.1661 0.2107 0.2584 0.3124 0.3906 0.5294 0.5416 0.5579 0.6568 0.7393 0.9401 0.9105 1.0083 1.1930 1.2069 0.9704 1.3202 0.8990 2.1873 1.1721 2.7979 1.3163 0.9008 1.1984 0.9840 0.8415 1.0523 0.9407 1.2725 1.1091 1.1689 0.8484 1.3046 0.9043 1.4541 1.4664 1.3601 1.2291 1.6860 1.0315 1.9130 1.3353 1.3798 2.5998 1.2117 1.7852 1.6045 1.8333 1.3189 1.9091 1.7111 3.8790 2.2306 1.9494 1.9065 1.3978 1.4114 3.6135 1.3513 1.3574 1.5501 1.3629 1.3519 1.3710 1.3789 15.9677 13.8046 14.8114 12.6981 5.4671 5.5764 5.5619 5.5458 5.5220 5.5141 6.0395 5.8708 6.1653 6.1867 6.2014 6.2072 6.2208 6.2279 6.3048 6.7137 1.0419 0.2232 8.9638 4.3786 1.9009 3.2344 10.8472 3.4078 0.2559 0.2689 3.6155 1.9450 5.9316 2.1280 0.8169 0.6543 3.3590 2.2333 8.1134 7.1626 3.2812 0.8123 0.6283 2.2680 20.7811 0.4156 8.0113 30.8635 1.9721 9.2171 11.3591 7.1222 9.3439 4.1952 2.5533 7.3334 13.6555 12.6554 5.7287 5.2785 37.9870 9.4638 4.0713 18.9099 1.6277 0.3836 17.4202 4.0050 8.2692 17.0561 4.2230 10.5615 7.3539 6.5989 23.7051 1.7428 20.4770 20.8675 1.1278 27.8229 0.0579 3.6004 24.0908 6.3124 18.9252 9.3780 1.1710 5.1915 38.0750 6.3648 10.8513 1.1360 13.4951 27.9321 5.6919 19.2342 13.7399 1.4127 13.9254 22.9011 2.9600 3.4536 180.4689 146.5202 169.2917 128.1534 96.9186 6.7424 10.0220 5.9449 20.9662 15.3320 22.2246 16.5805 13.4998 16.2878 15.6049 11.8827 18.7043 12.4403 5.8453 8.5462 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.02 0.07 -0.07 -0.04 0.15 -0.03 -0.02 -0.06 0.24 0.25 -0.13 -0.02 -0.04 -0.20 -0.01 0.00 0.05 0.00 -0.01 0.07 -0.02 -0.02 0.05 0.00 -0.01 0.00 0.02 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