Gaussian 09 GINC-KIMIK2031 CBGUSER 000286110 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 361.94869999999986 0 1 AuxInfo=1/0/N:20,21,18,19,16,17,12,13,14,15,9,10,11,3,4,1,2,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,18.1,19.1/rA:31ClClClClOOO1O1CCCCCC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s1;s2;s5s6s9s10;s9;s10s12;s3s9;s4s10s14;s7s12;s8s13;s16;s17s18;s5;s6;s12;s13;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4105.inp" -scrdir="/scratch/" chk=000286110.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286110 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 35 35 35 35 16 16 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 34.9688527 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 6 6 7 8 9 9 9 10 10 10 12 12 12 13 13 14 16 17 18 18 19 20 20 20 21 21 21 9 10 14 15 11 20 11 21 16 17 11 12 14 11 13 15 13 16 22 17 23 15 18 19 19 24 25 26 27 28 29 30 31 1.7262 1.7273 1.6726 1.6734 1.3954 1.4524 1.4023 1.4516 1.2067 1.2066 1.5949 1.5619 1.5276 1.5941 1.5641 1.5251 1.5613 1.5253 1.1224 1.5247 1.1245 1.355 1.4922 1.4933 1.3321 1.0947 1.0948 1.0945 1.0964 1.0951 1.0959 1.0943 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 1 1 1 11 11 12 2 2 2 11 11 13 5 5 5 6 6 9 9 9 9 13 13 16 10 10 10 12 12 17 3 3 9 4 4 10 7 7 12 8 8 13 16 16 19 17 17 18 5 5 5 26 26 27 6 6 6 29 29 30 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 11 12 14 12 14 14 11 13 15 13 15 15 6 9 10 9 10 10 13 16 22 16 22 22 12 17 23 17 23 23 9 15 15 10 14 14 12 18 18 13 19 19 19 24 24 18 25 25 26 27 28 27 28 28 29 30 31 30 31 31 115.9114 115.7493 115.4603 114.969 116.3681 99.8812 99.4184 108.5163 115.7778 114.19 116.8575 99.8903 99.496 108.4453 111.477 107.7538 119.5886 117.8908 107.5953 91.6585 103.3613 112.0207 108.461 116.4478 108.7734 107.5179 103.4965 111.9185 108.0616 116.4459 108.8921 107.7257 122.1768 129.9727 107.85 122.262 130.0194 107.7169 120.8878 122.079 117.0317 121.0352 121.8957 117.0684 122.09 114.7744 123.1248 122.1595 114.7285 123.1019 111.1137 102.4222 108.2405 111.6397 111.7356 111.2724 102.5494 108.4907 110.9783 111.6893 111.5739 111.2105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 11 11 11 21 21 21 11 11 11 1 1 1 12 12 12 14 14 14 1 1 1 11 11 11 14 14 14 1 1 11 11 12 12 2 2 2 13 13 13 15 15 15 2 2 2 11 11 11 15 15 15 2 2 11 11 13 13 9 9 9 16 16 16 22 22 22 9 9 13 13 22 22 10 10 12 12 23 23 3 3 9 9 7 7 12 12 8 8 13 13 16 16 24 24 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 11 11 11 20 20 20 11 11 11 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 19 6 9 10 26 27 28 5 9 10 29 30 31 5 6 10 5 6 10 5 6 10 13 16 22 13 16 22 13 16 22 3 15 3 15 3 15 5 6 9 5 6 9 5 6 9 12 17 23 12 17 23 12 17 23 4 14 4 14 4 14 10 17 23 10 17 23 10 17 23 7 18 7 18 7 18 8 19 8 19 8 19 4 10 4 10 19 24 19 24 18 25 18 25 17 25 17 25 64.6252 -164.5459 -62.0278 -39.0524 -158.3823 83.9884 52.4196 -72.9595 -174.625 -158.9763 82.7509 -39.715 -55.2705 71.9166 -177.1374 -179.1542 -51.9672 58.9788 70.0122 -162.8008 -51.8547 -162.3236 71.5293 -46.9816 -38.0975 -164.2447 77.2444 65.4065 -60.7407 -179.2516 -20.6503 159.5891 -145.3022 34.9372 110.8701 -68.8905 66.692 -61.7534 178.2377 -170.2071 61.3475 -58.6614 -59.426 172.1286 52.1197 161.7137 -72.1106 46.3406 37.5016 163.6772 -77.8715 -66.0717 60.1039 178.5551 19.584 -160.8538 144.9601 -35.4777 -111.1905 68.3718 0.3715 -122.868 115.1516 123.6408 0.4012 -121.5792 -114.7471 122.0134 0.033 -85.0431 95.3938 156.2972 -23.2658 34.0251 -145.538 84.1685 -96.1332 -157.0732 22.6251 -34.482 145.2163 0.0936 -179.423 179.8292 0.3125 -155.0999 23.737 24.4575 -156.7055 155.4721 -23.404 -24.2235 156.9004 -0.0214 178.76 -178.7604 0.0209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 13203 NPrTT= 64728 LenC2= 11647 LenP2D= 36408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.41D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00388 0.00458 0.00818 0.01007 0.01063 0.01267 0.01463 0.01676 0.01713 0.01741 0.01751 0.02141 0.02249 0.02957 0.03162 0.03392 0.03519 0.04114 0.04813 0.05208 0.05691 0.05889 0.06070 0.06166 0.06644 0.07201 0.08258 0.08958 0.09860 0.10037 0.10067 0.10248 0.10645 0.10666 0.10798 0.12831 0.12896 0.15597 0.15891 0.15916 0.15988 0.16001 0.16046 0.16150 0.16251 0.17923 0.18574 0.21303 0.22021 0.22058 0.22528 0.23317 0.24733 0.24909 0.25007 0.25046 0.25115 0.26596 0.27755 0.28899 0.29012 0.29484 0.30114 0.30562 0.31347 0.31494 0.32305 0.32864 0.33192 0.34094 0.34149 0.34212 0.34256 0.34270 0.34276 0.34297 0.34400 0.35865 0.38198 0.39128 0.39355 0.45374 0.47785 0.49041 0.56017 0.95195 1.01556 RFO step: Lambda=-2.48470010D-07. 1 2 0.00091665 0.00000069 0.00000097 0.00000083 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 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 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 3.47779 3.48127 3.35336 3.35497 2.68450 2.80231 2.71361 2.80414 2.38965 2.38982 3.00989 2.99776 2.88216 3.01507 3.00703 2.87849 2.97841 2.89116 2.08436 2.89169 2.08267 2.57005 2.80628 2.80814 2.58738 2.07243 2.07259 2.08613 2.07979 2.08384 2.07957 2.08580 2.08401 2.04176 2.03351 2.02455 1.99101 2.01071 1.74453 1.75195 1.90995 2.03738 1.97118 2.02246 1.74663 1.75393 1.90184 1.97848 1.88708 2.08093 2.03405 1.86964 1.58663 1.79066 1.95942 1.86426 2.04324 1.91381 1.88422 1.79255 1.95503 1.85545 2.03848 1.92020 1.89287 2.17156 2.22877 1.87814 2.17570 2.23071 1.87124 2.10738 2.10785 2.06792 2.10840 2.10353 2.07117 2.13552 2.01944 2.12470 2.13803 2.01766 2.12365 1.93875 1.82804 1.92188 1.93205 1.91634 1.92537 1.83281 1.92573 1.93337 1.92632 1.93425 1.91047 1.03117 -2.96901 -1.19460 -0.65500 -2.74146 1.47178 0.88389 -1.32349 -3.06756 -2.72313 1.48434 -0.63405 -0.96019 1.29191 -3.07669 -3.10906 -0.85696 1.05762 1.21835 -2.81274 -0.89816 -2.86136 1.21331 -0.84879 -0.68907 -2.89759 1.32350 1.14048 -1.06804 -3.13013 -0.44054 2.79845 -2.62852 0.61047 1.83019 -1.21400 1.16114 -1.11432 3.10592 -2.98942 1.01831 -1.04464 -1.04108 2.96665 0.90370 2.83764 -1.24412 0.82056 0.65874 2.86016 -1.35834 -1.17161 1.02982 3.09450 0.41684 -2.83011 2.62904 -0.61792 -1.82884 1.20739 0.01718 -2.12925 1.98701 2.17062 0.02419 -2.14273 -1.95919 2.17757 0.01064 -1.38186 1.76952 2.83680 -0.29501 0.66838 -2.46342 1.35499 -1.80018 -2.86812 0.25990 -0.68734 2.44068 -0.00307 -3.03494 3.03696 0.00509 -2.83562 0.21718 0.29619 -2.93421 2.83731 -0.21160 -0.29075 2.94352 0.00458 3.04795 -3.04292 0.00045 0.00004 0.00004 0.00016 0.00016 0.00000 0.00002 0.00003 0.00000 0.00010 0.00010 -0.00003 0.00000 0.00004 0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00004 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00002 0.00002 0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00021 0.00022 0.00023 0.00024 0.00007 -0.00003 0.00002 -0.00001 0.00003 0.00003 -0.00005 0.00006 -0.00013 -0.00001 0.00010 -0.00014 -0.00001 -0.00010 0.00003 -0.00011 0.00004 0.00003 -0.00008 -0.00008 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 0.00001 -0.00007 -0.00001 0.00001 0.00001 0.00007 0.00009 -0.00015 0.00001 0.00000 0.00001 0.00006 -0.00008 -0.00001 0.00006 0.00002 0.00006 -0.00003 -0.00002 -0.00003 -0.00003 -0.00004 0.00006 0.00006 -0.00002 -0.00003 -0.00003 -0.00005 0.00008 0.00005 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00004 -0.00003 -0.00002 0.00005 -0.00006 0.00009 -0.00003 -0.00006 0.00009 -0.00003 0.00002 -0.00003 0.00004 0.00000 -0.00002 0.00000 -0.00006 0.00001 0.00002 0.00002 0.00002 -0.00002 0.00021 0.00016 0.00013 -0.00055 -0.00054 -0.00054 -0.00005 0.00003 0.00003 -0.00062 -0.00062 -0.00061 0.00003 -0.00008 -0.00002 0.00011 0.00001 0.00006 0.00003 -0.00008 -0.00002 -0.00003 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-0.00010 -0.00002 0.00030 -0.00013 0.00008 -0.00011 -0.00007 -0.00006 -0.00105 -0.00126 -0.00110 0.00184 0.00173 0.00166 -0.00079 -0.00070 -0.00082 0.00185 0.00188 0.00198 -0.00007 -0.00029 -0.00009 -0.00021 -0.00042 -0.00023 -0.00015 -0.00036 -0.00017 -0.00025 -0.00017 -0.00004 0.00002 0.00010 0.00023 -0.00011 -0.00003 0.00010 0.00029 0.00010 0.00019 0.00000 0.00018 -0.00001 -0.00021 -0.00012 -0.00003 0.00006 0.00015 0.00024 0.00005 0.00014 0.00023 0.00009 0.00005 -0.00011 -0.00024 -0.00028 -0.00044 -0.00010 -0.00014 -0.00030 -0.00004 -0.00013 -0.00008 -0.00017 0.00003 -0.00006 0.00012 0.00010 0.00022 0.00011 0.00009 0.00021 0.00002 0.00001 0.00013 -0.00055 -0.00087 -0.00056 -0.00088 -0.00062 -0.00093 0.00050 0.00071 0.00050 0.00070 0.00054 0.00075 -0.00016 -0.00007 0.00003 0.00012 0.00058 0.00061 0.00090 0.00092 -0.00055 -0.00061 -0.00075 -0.00082 -0.00006 0.00002 -0.00010 -0.00002 3.47803 3.48152 3.35389 3.35549 2.68452 2.80237 2.71374 2.80419 2.38982 2.38998 3.00976 2.99778 2.88226 3.01506 3.00691 2.87860 2.97829 2.89113 2.08444 2.89164 2.08277 2.57005 2.80624 2.80808 2.58751 2.07243 2.07258 2.08615 2.07981 2.08387 2.07959 2.08585 2.08402 2.04160 2.03334 2.02474 1.99100 2.01064 1.74460 1.75182 1.90991 2.03754 1.97123 2.02229 1.74680 1.75374 1.90183 1.97832 1.88721 2.08090 2.03391 1.86980 1.58670 1.79072 1.95943 1.86426 2.04315 1.91398 1.88411 1.79256 1.95507 1.85547 2.03843 1.92037 1.89271 2.17153 2.22881 1.87814 2.17569 2.23073 1.87123 2.10745 2.10778 2.06792 2.10844 2.10349 2.07118 2.13538 2.01961 2.12467 2.13790 2.01783 2.12362 1.93880 1.82834 1.92175 1.93198 1.91623 1.92535 1.83311 1.92561 1.93345 1.92621 1.93418 1.91041 1.03013 -2.97026 -1.19570 -0.65315 -2.73973 1.47344 0.88309 -1.32420 -3.06838 -2.72128 1.48622 -0.63206 -0.96026 1.29162 -3.07679 -3.10926 -0.85738 1.05739 1.21820 -2.81310 -0.89833 -2.86161 1.21314 -0.84882 -0.68905 -2.89749 1.32373 1.14037 -1.06807 -3.13003 -0.44025 2.79856 -2.62833 0.61048 1.83037 -1.21401 1.16093 -1.11444 3.10589 -2.98936 1.01846 -1.04440 -1.04103 2.96679 0.90393 2.83773 -1.24408 0.82045 0.65850 2.85988 -1.35878 -1.17170 1.02967 3.09420 0.41680 -2.83025 2.62896 -0.61809 -1.82881 1.20733 0.01730 -2.12915 1.98723 2.17073 0.02429 -2.14252 -1.95917 2.17757 0.01077 -1.38242 1.76865 2.83624 -0.29588 0.66776 -2.46436 1.35549 -1.79947 -2.86762 0.26061 -0.68679 2.44143 -0.00323 -3.03501 3.03699 0.00521 -2.83503 0.21779 0.29708 -2.93328 2.83677 -0.21221 -0.29150 2.94271 0.00452 3.04796 -3.04302 0.00042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000024 0.005432 0.000917 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.217652e-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 1 2 3 4 5 5 6 6 7 8 9 9 9 10 10 10 12 12 12 13 13 14 16 17 18 18 19 20 20 20 21 21 21 9 10 14 15 11 20 11 21 16 17 11 12 14 11 13 15 13 16 22 17 23 15 18 19 19 24 25 26 27 28 29 30 31 1.8404 1.8422 1.7745 1.7754 1.4206 1.4829 1.436 1.4839 1.2646 1.2646 1.5928 1.5863 1.5252 1.5955 1.5913 1.5232 1.5761 1.5299 1.103 1.5302 1.1021 1.36 1.485 1.486 1.3692 1.0967 1.0968 1.1039 1.1006 1.1027 1.1005 1.1038 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-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 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 11 11 1 1 1 11 11 12 2 2 2 11 11 13 5 5 5 6 6 9 9 9 9 13 13 16 10 10 10 12 12 17 3 3 9 4 4 10 7 7 12 8 8 13 16 16 19 17 17 18 5 5 5 26 26 27 6 6 6 29 29 30 5 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 11 12 14 12 14 14 11 13 15 13 15 15 6 9 10 9 10 10 13 16 22 16 22 22 12 17 23 17 23 23 9 15 15 10 14 14 12 18 18 13 19 19 19 24 24 18 25 25 26 27 28 27 28 28 29 30 31 30 31 31 116.9845 116.5116 115.9983 114.0764 115.2051 99.9541 100.3793 109.4323 116.7332 112.9402 115.8782 100.0744 100.4926 108.9674 113.3585 108.1218 119.2285 116.5427 107.1226 90.9072 102.5972 112.2666 106.8141 117.0693 109.6531 107.958 102.7056 112.0151 106.3092 116.7966 110.0196 108.4535 124.4214 127.699 107.6093 124.6585 127.8104 107.2143 120.7439 120.7708 118.4829 120.8024 120.5236 118.6693 122.3562 115.7053 121.7362 122.5001 115.6035 121.6763 111.0823 104.7392 110.1154 110.6985 109.798 110.3155 105.0124 110.3364 110.7741 110.37 110.8244 109.4617 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 11 11 11 21 21 21 11 11 11 1 1 1 12 12 12 14 14 14 1 1 1 11 11 11 14 14 14 1 1 11 11 12 12 2 2 2 13 13 13 15 15 15 2 2 2 11 11 11 15 15 15 2 2 11 11 13 13 9 9 9 16 16 16 22 22 22 9 9 13 13 22 22 10 10 12 12 23 23 3 3 9 9 7 7 12 12 8 8 13 13 16 16 24 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 11 11 11 20 20 20 11 11 11 21 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 19 19 19 6 9 10 26 27 28 5 9 10 29 30 31 5 6 10 5 6 10 5 6 10 13 16 22 13 16 22 13 16 22 3 15 3 15 3 15 5 6 9 5 6 9 5 6 9 12 17 23 12 17 23 12 17 23 4 14 4 14 4 14 10 17 23 10 17 23 10 17 23 7 18 7 18 7 18 8 19 8 19 8 19 4 10 4 10 19 24 19 24 18 25 18 25 17 25 17 59.082 -170.1117 -68.4455 -37.5286 -157.074 84.3269 50.6431 -75.8305 -175.7581 -156.0239 85.0465 -36.3281 -55.0147 74.0209 -176.2816 -178.1358 -49.1003 60.5973 69.8063 -161.1581 -51.4605 -163.9437 69.5175 -48.6319 -39.481 -166.0198 75.8308 65.3448 -61.194 -179.3434 -25.2412 160.3396 -150.6032 34.9776 104.8621 -69.5571 66.5284 -63.8458 177.9558 -171.2809 58.3449 -59.8535 -59.6492 169.9766 51.7782 162.5849 -71.283 47.0146 37.7429 163.875 -77.8273 -67.128 59.0041 177.3017 23.8834 -162.1536 150.633 -35.404 -104.7847 69.1783 0.9842 -121.9969 113.8474 124.3672 1.3862 -122.7696 -112.2536 124.7654 0.6096 -79.175 101.3859 162.5366 -16.9026 38.2954 -141.1437 77.6352 -103.1424 -164.331 14.8914 -39.3816 139.8408 -0.1757 -173.8893 174.0053 0.2917 -162.4688 12.4435 16.9702 -168.1176 162.5661 -12.1238 -16.6586 168.6516 0.2625 174.6345 -174.3464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 361.94869999999986 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 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0.81365 0.70318 0.83711 0.87592 0.80184 0.89020 0.17616 0.05917 0.12810 1.17439 0.81364 0.70163 0.83949 0.87190 0.80980 0.88562 0.17801 0.08057 0.08632 1.17457 0.81365 0.75112 0.36740 0.82432 0.87708 0.74568 0.00742 -0.01039 0.02103 1.17431 0.81390 0.71956 0.60200 0.87221 0.87594 0.88295 -0.01403 0.11864 0.13071 1.17431 0.81391 0.71952 0.61650 0.86829 0.84584 0.91567 -0.00701 0.02348 0.22992 1.17427 0.81387 0.73654 0.58091 0.87537 0.91455 0.82643 0.21296 -0.03712 -0.02930 1.17425 0.81390 0.73327 0.58002 0.88421 0.88129 0.85753 0.22326 -0.07500 0.01925 1.17453 0.81375 0.79170 0.35969 0.89759 0.87796 0.73156 0.08490 0.05381 0.14271 1.17453 0.81374 0.79123 0.36130 0.89512 0.83433 0.77762 0.07915 0.09434 0.10068 1.17444 0.81390 0.76378 0.55478 0.86227 0.94146 0.80265 0.15038 -0.02482 0.20053 1.17444 0.81390 0.76400 0.55607 0.85941 0.95299 0.79269 0.15009 0.01196 0.16329 1.17432 0.81423 0.75013 0.68654 0.84041 0.82504 0.98588 0.14398 0.12544 0.19150 1.17432 0.81423 0.74929 0.68575 0.87814 0.80572 0.96827 0.16105 0.10660 0.18788 0.50147 0.18020 0.49770 0.15456 0.50906 0.22488 0.50908 0.22515 0.51385 0.24055 0.51604 0.25095 0.51624 0.24222 0.51595 0.25049 0.51696 0.24828 0.51222 0.23735 2.4230 -0.0733 -0.2327 2.4352 -134.1726 -163.8568 -147.6729 1.2236 9.4287 7.8941 14.3948 -15.2894 0.8945 1.2236 9.4287 7.8941 0.5446 -1.7652 59.2594 32.2762 -7.3818 7.3305 -1.8798 20.4905 -2.9466 4.4243 -2621.4377 -2730.3688 -1753.8636 5.0625 11.7376 39.0923 60.6931 -44.6710 55.4341 -978.4729 -770.0643 -738.6487 48.4947 40.6570 -11.5785 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.94869999999986 AuxInfo=1/0/N:20,21,18,19,16,17,12,13,14,15,9,10,11,3,4,1,2,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,18.1,19.1/rA:31ClClClClOOO1O1CCCCCC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s1;s2;s5s6s9s10;s9;s10s12;s3s9;s4s10s14;s7s12;s8s13;s16;s17s18;s5;s6;s12;s13;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.749328 0.000000 3.387531 5.648633 0.000000 5.637857 3.404168 3.533553 0.000000 3.173512 3.512852 4.186984 4.336372 0.000000 3.530607 3.271860 5.376262 5.278728 2.386980 0.000000 3.369739 6.512593 4.162920 6.052761 5.651351 4.983185 0.000000 6.502219 3.347411 5.959555 4.078060 5.814376 4.852257 5.405497 0.000000 1.840365 4.059565 2.921451 4.074714 2.441820 2.577413 3.232865 4.750065 0.000000 4.053035 1.842211 4.066642 2.923692 2.603296 2.440647 4.776395 3.219722 2.272224 0.000000 2.914387 2.929803 4.064347 4.069240 1.420578 1.435980 4.624794 4.628023 1.592765 1.595504 0.000000 2.878446 4.156178 3.852714 4.528414 3.716398 2.785071 2.432657 3.800598 1.586349 2.473743 2.434526 0.000000 4.164576 2.865480 4.505118 3.849891 3.797798 2.712141 3.799199 2.433675 2.468037 1.591250 2.442527 1.576106 0.000000 2.846712 3.998221 1.774524 2.821709 2.829917 3.720898 3.850263 4.649007 1.525173 2.322940 2.395491 2.540183 2.920668 0.000000 3.989822 2.857183 2.819608 1.775372 2.913923 3.666719 4.718430 3.788509 2.330411 1.523233 2.398133 2.938851 2.535342 1.360013 0.000000 3.416283 5.364185 3.716959 4.951694 4.983581 4.305245 1.264551 4.197247 2.587755 3.678263 3.838863 1.529937 2.649428 3.042754 3.658593 0.000000 5.348436 3.414256 4.879346 3.685158 5.083769 4.218355 4.196149 1.264636 3.650430 2.588266 3.838607 2.645797 1.530214 3.603797 3.009680 2.962375 0.000000 4.667398 5.473770 3.884370 4.508576 5.784714 5.275348 2.392872 3.622553 3.560440 3.998515 4.660948 2.590945 2.983646 3.428485 3.712076 1.485019 2.503850 0.000000 5.439928 4.693865 4.436511 3.904809 5.822566 5.241376 3.622370 2.390905 3.965316 3.579708 4.658778 2.976245 2.594530 3.668399 3.429101 2.501254 1.486003 1.369183 0.000000 4.614548 3.346601 5.446648 4.825667 1.482918 2.963856 7.027504 6.298362 3.831619 3.253369 2.475646 4.907085 4.616742 4.079243 3.764958 6.270587 5.828692 6.962801 6.780781 0.000000 3.439156 4.672041 6.055035 6.544930 2.889935 1.483886 5.408476 6.262633 3.280833 3.836868 2.483198 3.662195 4.033831 4.616431 4.866820 5.048796 5.559481 6.252474 6.448360 3.435171 0.000000 2.940828 4.660920 4.750941 5.548102 4.013455 2.550000 2.612413 4.415334 2.178393 3.160112 2.742366 1.102998 2.206826 3.470193 3.899766 2.144272 3.393537 3.403661 3.844019 5.140149 3.104766 0.000000 4.696385 2.899658 5.534294 4.734358 4.134778 2.444709 4.399703 2.627050 3.170572 2.175241 2.763613 2.210896 1.102104 3.890185 3.460937 3.387612 2.150310 3.842847 3.405103 4.738484 3.734000 2.324396 0.000000 5.237525 6.509376 4.146769 5.158923 6.670942 6.295404 2.619150 4.524536 4.389872 5.026310 5.631410 3.552932 4.079063 4.133062 4.551619 2.195629 3.507042 1.096685 2.158020 7.905953 7.187539 4.292452 4.927688 0.000000 6.466569 5.269554 5.065136 4.153953 6.731556 6.243348 4.525871 2.613405 4.988512 4.406771 5.628389 4.071445 3.555691 4.496446 4.122463 3.504746 2.195383 2.157471 1.096768 7.609221 7.500017 4.930291 4.294403 2.521984 0.000000 5.019695 3.191546 6.216183 5.411886 2.143694 2.569058 7.214776 6.165878 4.179212 3.384509 2.639874 4.972378 4.545231 4.685543 4.283292 6.444519 5.814383 7.186109 6.931306 1.103932 3.012327 5.029488 4.405905 8.194834 7.780422 0.000000 4.903697 4.430024 5.884300 5.627205 2.059316 3.759681 7.675848 7.380147 4.493387 4.278060 3.318656 5.721819 5.614698 4.741079 4.617941 7.037303 6.860074 7.810675 7.735182 1.100580 3.855796 5.893334 5.750843 8.703697 8.578867 1.813505 0.000000 5.273412 2.928601 5.439121 4.191160 2.130680 3.641009 7.423878 6.048991 4.235883 3.196712 2.949463 5.254881 4.723149 4.118477 3.510722 6.540566 5.710922 7.010598 6.664717 1.102721 4.387239 5.667067 4.939187 7.942318 7.373650 1.805350 1.808311 0.000000 4.523114 4.973663 7.105742 7.291766 3.717047 2.063710 6.256487 6.633652 4.291659 4.486719 3.329354 4.469618 4.616724 5.596149 5.687464 5.877408 6.095132 7.038130 7.122207 3.902447 1.100462 3.812505 4.074490 8.009070 8.145343 3.196961 4.299111 4.834857 0.000000 3.008244 5.396206 5.983524 6.943533 3.538224 2.135089 4.731080 6.472670 3.224326 4.284707 2.963958 3.412389 4.156084 4.707809 5.190465 4.599689 5.639558 5.942091 6.341686 4.363501 1.103757 2.645857 3.920812 6.791348 7.427690 4.066066 4.748045 5.293556 1.809664 0.000000 3.327323 4.977220 5.914253 6.583745 2.455696 2.139849 5.906841 6.938809 3.447145 4.154613 2.628665 4.245044 4.676604 4.620044 4.955835 5.585113 6.198080 6.779477 7.019818 2.936233 1.102811 3.863389 4.550541 7.672369 8.061062 2.731018 3.078714 3.996953 1.813862 1.801550 0.000000 0.2670696 0.2639520 0.2144029 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= 252 252 252 252 252 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 13203 NPrTT= 64728 LenC2= 11558 LenP2D= 35950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.47D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 253 253 253 253 253 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2640.73597751907 -2640.68568260144 0.050294917633 -2640.91822869808 -0.232546096639 -2640.92073393060 -0.002505232520 -2641.03620878311 -0.115474852515 -2641.03869221421 -0.002483431100 -2641.03888089909 -0.000188684881 -2641.03891294106 -0.000032041969 -2641.03891794721 -0.000005006152 -2641.03899709599 -0.000079148777 -2641.03899712041 -0.000000024423 -2641.03899715124 -0.000000030826 -2641.03899783124 -0.000000679998 -2641.03899788632 -0.000000055079 -2641.03899788774 -0.000000001419 -2641.03899788775 -0.000000000011 -2641.03899788788 -0.000000000130 -2641.03899788775 0.000000000126 -2641.03899789 18 2.633929609850e+03 -1.143220440515e+04 3.563494390343e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845111. IVT= 227688 IEndB= 227688 NGot= 939524096 MDV= 345774578 LenX= 345774578 LenY= 345705493 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.53268912e-01 -2.88196127e-02 -9.15339197e-02 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 17 17 17 17 8 8 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 0.013934063 0.049021491 -0.008836238 0.014488799 -0.047824867 0.014633121 -0.017211164 0.022862686 -0.048885704 -0.015605359 -0.042094035 -0.036100180 -0.000919552 0.009797439 -0.013283568 -0.009274753 -0.010874294 0.011949121 -0.019273026 0.081206546 0.007042351 -0.015062442 -0.073166800 0.038025120 -0.005849346 -0.044152859 0.008759164 -0.006240534 0.042814304 -0.013284233 -0.019840563 -0.000937197 -0.006623583 -0.000687845 0.003171070 0.017116500 -0.000224838 0.003683784 0.019706293 0.016634586 -0.018192693 0.040565019 0.014030343 0.033289040 0.029319406 0.015826342 -0.072514415 -0.004524089 0.011777273 0.066240590 -0.033417374 -0.000482676 0.032866601 -0.011927545 0.001464408 -0.034915355 0.001880744 0.008576744 0.002676577 -0.007776325 0.004135218 0.000402672 0.010298163 -0.002026283 -0.003919516 -0.010248110 -0.002243142 -0.000582309 -0.012926236 -0.003747361 -0.000103381 0.001066585 -0.003854331 0.000347148 0.000992692 0.002472495 -0.003643319 0.004520154 0.006075961 -0.004981371 -0.000382928 0.003427747 -0.006988058 -0.001084037 0.004563206 0.005598206 0.003300964 0.001860453 0.008040427 0.002308044 0.003275576 0.002871887 -0.002183291 0.081206546 0.023367786 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2641.07758264160 -2641.07760147296 -0.000018831363 -2641.07760099075 0.000000482214 -2641.07760160504 -0.000000614293 -2641.07760168783 -0.000000082787 -2641.07760170371 -0.000000015880 -2641.07760170479 -0.000000001082 -2641.07760170485 -0.000000000058 -2641.07760170478 0.000000000065 -2641.07760170488 -0.000000000102 -2641.07760170 10 2.632279905100e+03 -1.131016373413e+04 3.503609248163e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845111. IVT= 227688 IEndB= 227688 NGot= 939524096 MDV= 345774578 LenX= 345774578 LenY= 345705493 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= 34453 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22399 0.97512 1.00936 1.09541 0.91236 1.80110 1.78324 1.80275 0.22726 0.22901 0.22705 0.90444 0.67382 0.92625 0.90277 0.55947 0.92996 0.74385 1.22399 0.97512 1.00934 1.09537 0.91236 1.80050 1.78482 1.80179 0.22726 0.22887 0.22717 0.89696 0.69408 0.91369 0.89272 0.58741 0.91625 0.74385 1.22398 0.97530 1.00873 1.10077 0.91642 1.79989 1.79955 1.78759 0.22743 0.22696 0.22821 0.88790 0.88970 0.73367 0.89365 0.84785 0.64742 0.74385 1.22398 0.97528 1.00876 1.10066 0.91558 1.80040 1.79083 1.79581 0.22743 0.22778 0.22743 0.89401 0.77708 0.84003 0.90334 0.69731 0.78760 1.13235 0.85932 0.94210 0.91763 1.02330 1.18511 1.21756 0.20290 0.35749 0.39541 1.13235 0.85934 0.93902 0.92527 1.22667 1.15552 1.04146 0.38286 0.34204 0.26452 1.13258 0.85907 0.98275 0.86828 1.28849 1.06489 0.99660 0.40909 0.20986 0.34970 1.13258 0.85906 0.98287 0.86855 1.28557 1.03943 1.02452 0.41004 0.22409 0.33324 1.17455 0.81364 0.70649 0.85953 0.86155 0.76090 0.87458 0.14630 0.10013 0.07197 1.17456 0.81363 0.70538 0.86090 0.85639 0.76775 0.86923 0.14965 0.11419 0.04398 1.17464 0.81366 0.75244 0.40638 0.81534 0.86851 0.73808 0.00792 -0.02918 0.03637 1.17433 0.81391 0.72124 0.61027 0.86592 0.87213 0.88535 -0.00503 0.11020 0.13582 1.17433 0.81391 0.72154 0.62323 0.86122 0.83768 0.92264 0.00190 0.02623 0.22592 1.17442 0.81388 0.73446 0.64085 0.85224 0.89782 0.79946 0.19901 -0.06855 -0.02147 1.17440 0.81390 0.73136 0.64034 0.86066 0.85678 0.83795 0.20644 -0.08404 0.00447 1.17460 0.81378 0.79006 0.38768 0.89583 0.86540 0.70976 0.06770 0.03761 0.15624 1.17460 0.81377 0.78964 0.39120 0.89383 0.83411 0.74242 0.06047 0.07406 0.11784 1.17449 0.81392 0.76467 0.57907 0.89127 0.93003 0.76038 0.13478 -0.00561 0.20503 1.17449 0.81392 0.76486 0.58008 0.88875 0.93838 0.75336 0.13462 0.02127 0.17692 1.17436 0.81427 0.74819 0.69439 0.81053 0.84312 0.97680 0.13493 0.14160 0.19274 1.17436 0.81427 0.74737 0.69334 0.86556 0.80468 0.95987 0.16252 0.11530 0.18822 0.50707 0.16722 0.50447 0.13979 0.50714 0.22482 0.50711 0.22526 0.51035 0.24557 0.51319 0.25105 0.51192 0.24344 0.51304 0.25052 0.51240 0.25157 0.50958 0.23790 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 Cl Cl Cl Cl O O 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 0.072806 0.068447 0.061104 0.062838 -0.233163 -0.269051 -0.161303 -0.159965 -0.369644 -0.355668 0.415843 -0.184136 -0.208607 -0.022122 -0.042265 0.101343 0.108054 -0.248039 -0.246647 -0.530924 -0.525489 0.325710 0.355734 0.268046 0.267631 0.244076 0.235764 0.244632 0.236446 0.236024 0.252521 0.00000 9.20034095e-01 6.38167717e-02 3.16852637e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3385 0.1622 0.8054 2.4786 -129.5189 -167.3071 -148.1662 0.9252 8.9190 8.5491 18.8118 -18.9763 0.1645 0.9252 8.9190 8.5491 3.4888 6.9599 84.8058 38.2072 -4.2472 21.4076 1.0500 22.5696 7.1445 5.5856 -2605.6951 -2913.6932 -1841.6583 -11.3615 -25.4254 32.3347 69.8613 -65.1171 55.9239 -1019.8679 -802.2500 -773.8917 53.4191 29.1009 -5.2908 0 -2641.0776017 4.175E-9 4.938E-5 13.9861176,-14.1084477,0.12233,0.68788,6.6310813,6.3560238 C01 [X(C13H10Cl4O4)] 0.9200341 0.0638168 0.3168526 @ 0.000004439 0.000032693 -0.000021329 -0.000006203 -0.000043427 0.000011347 -0.000051760 0.000060540 -0.000132020 -0.000053267 -0.000133994 -0.000072878 -0.000039835 -0.000018205 -0.000028745 -0.000027141 0.000057790 0.000037393 -0.000025893 0.000103179 -0.000007454 -0.000022904 -0.000075072 0.000060681 0.000043494 0.000008786 0.000081269 -0.000024384 0.000038860 0.000087976 -0.000030069 -0.000023570 -0.000092435 0.000012538 -0.000062868 -0.000029707 -0.000006474 0.000031468 -0.000074295 0.000037467 -0.000120388 0.000100013 0.000050603 0.000115856 0.000053358 0.000036819 -0.000113775 0.000030548 0.000030215 0.000113856 -0.000023393 -0.000007077 0.000085362 -0.000019353 -0.000002324 -0.000080744 0.000031796 0.000024712 0.000041694 0.000021899 0.000031838 -0.000050526 -0.000035716 -0.000000664 0.000038242 0.000009094 -0.000001056 -0.000016856 0.000029452 0.000001209 -0.000012641 -0.000008741 -0.000002827 0.000012397 0.000002581 -0.000000007 -0.000012603 -0.000000220 0.000016085 -0.000022744 0.000012986 -0.000004468 -0.000008830 -0.000002636 0.000024261 0.000030964 -0.000009157 -0.000009940 0.000015327 0.000001186 0.000002611 0.000009230 -0.000013501 361.94869999999986 AuxInfo=1/0/N:20,21,18,19,16,17,12,13,14,15,9,10,11,3,4,1,2,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,18.1,19.1/rA:31ClClClClOOO1O1CCCCCC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s1;s2;s5s6s9s10;s9;s10s12;s3s9;s4s10s14;s7s12;s8s13;s16;s17s18;s5;s6;s12;s13;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000286110 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H10Cl4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 361.94869999999986 0 1 AuxInfo=1/0/N:20,21,18,19,16,17,12,13,14,15,9,10,11,3,4,1,2,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,18.1,19.1/rA:31ClClClClOOO1O1CCCCCC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s1;s2;s5s6s9s10;s9;s10s12;s3s9;s4s10s14;s7s12;s8s13;s16;s17s18;s5;s6;s12;s13;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4716.inp" -scrdir="/scratch/" chk=000286110-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 000286110 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 35 35 35 35 16 16 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 34.9688527 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000432 0.000093 0.043661 0.011282 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.541385e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2533.1970169534 262 592 262 94 94 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 31 31 31 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 0 361.94869999999986 AuxInfo=1/0/N:20,21,18,19,16,17,12,13,14,15,9,10,11,3,4,1,2,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,18.1,19.1/rA:31ClClClClOOO1O1CCCCCC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s1;s2;s5s6s9s10;s9;s10s12;s3s9;s4s10s14;s7s12;s8s13;s16;s17s18;s5;s6;s12;s13;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.749327 0.000000 3.387532 5.648634 0.000000 5.637856 3.404168 3.533553 0.000000 3.173512 3.512852 4.186985 4.336372 0.000000 3.530606 3.271860 5.376262 5.278727 2.386980 0.000000 3.369739 6.512593 4.162920 6.052760 5.651351 4.983184 0.000000 6.502219 3.347411 5.959555 4.078059 5.814376 4.852257 5.405498 0.000000 1.840364 4.059565 2.921451 4.074713 2.441820 2.577413 3.232865 4.750066 0.000000 4.053035 1.842211 4.066642 2.923691 2.603295 2.440647 4.776395 3.219723 2.272225 0.000000 2.914387 2.929804 4.064347 4.069240 1.420578 1.435980 4.624794 4.628024 1.592765 1.595505 0.000000 2.878446 4.156177 3.852715 4.528413 3.716398 2.785070 2.432657 3.800599 1.586349 2.473743 2.434526 0.000000 4.164576 2.865480 4.505119 3.849890 3.797798 2.712141 3.799199 2.433676 2.468038 1.591251 2.442528 1.576106 0.000000 2.846712 3.998222 1.774524 2.821708 2.829918 3.720898 3.850262 4.649008 1.525173 2.322941 2.395491 2.540183 2.920668 0.000000 3.989822 2.857183 2.819609 1.775371 2.913923 3.666719 4.718430 3.788509 2.330411 1.523232 2.398133 2.938851 2.535341 1.360014 0.000000 3.416284 5.364185 3.716959 4.951693 4.983581 4.305244 1.264551 4.197247 2.587755 3.678263 3.838863 1.529937 2.649428 3.042754 3.658593 0.000000 5.348436 3.414255 4.879345 3.685157 5.083769 4.218354 4.196148 1.264637 3.650430 2.588266 3.838607 2.645797 1.530214 3.603796 3.009680 2.962374 0.000000 4.667398 5.473770 3.884370 4.508575 5.784714 5.275347 2.392872 3.622553 3.560440 3.998515 4.660948 2.590945 2.983646 3.428484 3.712076 1.485019 2.503849 0.000000 5.439927 4.693865 4.436511 3.904809 5.822566 5.241376 3.622369 2.390906 3.965316 3.579708 4.658778 2.976245 2.594530 3.668399 3.429101 2.501253 1.486003 1.369182 0.000000 4.614548 3.346601 5.446648 4.825666 1.482917 2.963856 7.027504 6.298362 3.831620 3.253368 2.475646 4.907084 4.616741 4.079243 3.764958 6.270586 5.828692 6.962800 6.780781 0.000000 3.439155 4.672042 6.055035 6.544930 2.889935 1.483887 5.408476 6.262634 3.280834 3.836869 2.483198 3.662194 4.033831 4.616431 4.866821 5.048795 5.559481 6.252474 6.448360 3.435171 0.000000 2.940828 4.660920 4.750942 5.548102 4.013455 2.549999 2.612413 4.415335 2.178393 3.160112 2.742367 1.102998 2.206825 3.470193 3.899766 2.144271 3.393537 3.403661 3.844019 5.140149 3.104766 0.000000 4.696385 2.899658 5.534294 4.734358 4.134778 2.444709 4.399702 2.627051 3.170572 2.175242 2.763614 2.210895 1.102103 3.890184 3.460936 3.387611 2.150309 3.842846 3.405103 4.738484 3.734000 2.324395 0.000000 5.237526 6.509376 4.146769 5.158923 6.670943 6.295404 2.619151 4.524537 4.389872 5.026311 5.631411 3.552933 4.079064 4.133062 4.551620 2.195630 3.507043 1.096686 2.158020 7.905953 7.187540 4.292453 4.927688 0.000000 6.466569 5.269554 5.065136 4.153952 6.731557 6.243348 4.525871 2.613405 4.988512 4.406772 5.628390 4.071445 3.555692 4.496446 4.122463 3.504746 2.195384 2.157471 1.096768 7.609221 7.500017 4.930291 4.294403 2.521985 0.000000 5.019694 3.191546 6.216183 5.411885 2.143693 2.569059 7.214776 6.165878 4.179212 3.384509 2.639874 4.972378 4.545231 4.685543 4.283291 6.444519 5.814383 7.186108 6.931306 1.103931 3.012327 5.029488 4.405906 8.194834 7.780422 0.000000 4.903697 4.430025 5.884300 5.627205 2.059316 3.759682 7.675849 7.380147 4.493387 4.278060 3.318656 5.721819 5.614699 4.741080 4.617941 7.037303 6.860073 7.810675 7.735182 1.100580 3.855796 5.893335 5.750843 8.703698 8.578868 1.813504 0.000000 5.273411 2.928601 5.439121 4.191160 2.130679 3.641009 7.423877 6.048991 4.235883 3.196711 2.949462 5.254881 4.723149 4.118477 3.510722 6.540565 5.710921 7.010598 6.664717 1.102721 4.387239 5.667067 4.939187 7.942318 7.373649 1.805349 1.808312 0.000000 4.523113 4.973663 7.105742 7.291765 3.717047 2.063710 6.256487 6.633652 4.291659 4.486719 3.329354 4.469618 4.616724 5.596149 5.687464 5.877408 6.095132 7.038130 7.122207 3.902446 1.100462 3.812505 4.074490 8.009071 8.145344 3.196961 4.299111 4.834856 0.000000 3.008244 5.396206 5.983524 6.943532 3.538224 2.135089 4.731080 6.472670 3.224326 4.284707 2.963958 3.412388 4.156083 4.707809 5.190464 4.599689 5.639557 5.942090 6.341686 4.363500 1.103756 2.645857 3.920812 6.791348 7.427689 4.066066 4.748045 5.293555 1.809665 0.000000 3.327322 4.977220 5.914253 6.583744 2.455696 2.139849 5.906841 6.938810 3.447145 4.154613 2.628665 4.245044 4.676604 4.620045 4.955835 5.585113 6.198080 6.779477 7.019818 2.936233 1.102812 3.863389 4.550542 7.672369 8.061062 2.731019 3.078714 3.996953 1.813862 1.801550 0.000000 C13H10Cl4O4 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 0 361.94869999999986 AuxInfo=1/0/N:20,21,18,19,16,17,12,13,14,15,9,10,11,3,4,1,2,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,18.1,19.1/rA:31ClClClClOOO1O1CCCCCC3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;;;s1;s2;s5s6s9s10;s9;s10s12;s3s9;s4s10s14;s7s12;s8s13;s16;s17s18;s5;s6;s12;s13;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2670696 0.2639521 0.2144029 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= 13203 NPrTT= 64728 LenC2= 11558 LenP2D= 35950. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.47D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 252 252 253 253 253 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2640.78301939325 -2640.25510609319 0.527913300055 -2640.89937541601 -0.644269322820 -2641.00699934215 -0.107623926139 -2641.05704028224 -0.050040940093 -2641.07297457245 -0.015934290206 -2641.07673413728 -0.003759564833 -2641.07710632216 -0.000372184881 -2641.07714297039 -0.000036648225 -2641.07714667078 -0.000003700395 -2641.07759158936 -0.000444918579 -2641.07758733295 0.000004256411 -2641.07759288956 -0.000005556609 -2641.07759278953 0.000000100030 -2641.07759296669 -0.000000177155 -2641.07759297901 -0.000000012325 -2641.07759297965 -0.000000000638 -2641.07759297990 -0.000000000252 -2641.07759297995 -0.000000000049 -2641.07759297990 0.000000000053 -2641.07759298 20 2.632279946866e+03 -1.131016381634e+04 3.503609259536e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845535. IVT= 228112 IEndB= 228112 NGot= 939524096 MDV= 345774154 LenX= 345774154 LenY= 345705069 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= 34453 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602626949. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.65D-14 1.04D-09 XBig12= 6.44D+02 1.50D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.65D-14 1.04D-09 XBig12= 3.12D+02 3.98D+00. 93 vectors produced by pass 2 Test12= 1.65D-14 1.04D-09 XBig12= 2.61D+00 2.13D-01. 93 vectors produced by pass 3 Test12= 1.65D-14 1.04D-09 XBig12= 4.14D-03 5.56D-03. 86 vectors produced by pass 4 Test12= 1.65D-14 1.04D-09 XBig12= 1.82D-06 1.32D-04. 20 vectors produced by pass 5 Test12= 1.65D-14 1.04D-09 XBig12= 3.06D-10 2.25D-06. 3 vectors produced by pass 6 Test12= 1.65D-14 1.04D-09 XBig12= 1.32D-13 5.05D-08. 1 vectors produced by pass 7 Test12= 1.65D-14 1.04D-09 XBig12= 3.37D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 482 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.644 1.163 217.709 -9.513 -3.161 145.469 270.985 10.220 548.254 -28.451 -30.291 251.611 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3481.700S 2018-03-28T04:05:28.000+02:00 -100.74002 -100.73900 -100.71858 -100.71771 -18.80785 -18.80411 -18.78410 -18.78328 -10.05935 -10.02341 -10.02250 -10.01937 -10.01849 -10.00065 -9.99946 -9.96188 -9.96010 -9.95985 -9.95828 -9.95781 -9.95672 -9.21873 -9.21771 -9.19746 -9.19655 -7.04497 -7.04396 -7.03078 -7.02977 -7.02977 -7.02875 -7.02374 -7.02285 -7.00918 -7.00901 -7.00841 -7.00796 -1.01556 -0.97874 -0.97665 -0.94804 -0.88889 -0.82180 -0.82099 -0.79296 -0.78310 -0.76553 -0.72455 -0.69358 -0.68567 -0.65447 -0.63345 -0.62014 -0.59024 -0.55374 -0.53805 -0.51512 -0.49565 -0.49311 -0.47259 -0.46075 -0.45431 -0.44708 -0.43972 -0.43693 -0.42404 -0.41310 -0.40303 -0.39930 -0.39739 -0.38822 -0.38607 -0.38217 -0.37789 -0.37250 -0.36106 -0.35804 -0.34844 -0.33449 -0.33290 -0.31803 -0.30468 -0.29801 -0.29333 -0.28994 -0.28248 -0.27978 -0.27800 -0.27150 -0.25550 -0.25311 -0.23626 -0.23046 -0.22224 -0.15079 -0.08636 -0.08353 -0.07409 -0.01886 -0.01794 -0.00897 -0.00348 0.02423 0.02917 0.06427 0.07133 0.07841 0.09163 0.09830 0.11338 0.11795 0.12266 0.12644 0.13321 0.13634 0.14584 0.14892 0.16168 0.16596 0.17599 0.18227 0.18648 0.19056 0.19861 0.20275 0.21497 0.22365 0.23240 0.23512 0.24189 0.25423 0.26282 0.26754 0.27355 0.28854 0.30465 0.30857 0.31604 0.32222 0.33173 0.33614 0.34547 0.35244 0.35520 0.36139 0.38110 0.39092 0.40062 0.40716 0.41120 0.42760 0.43435 0.44040 0.45024 0.45196 0.45980 0.46673 0.47224 0.47557 0.49551 0.50745 0.52085 0.52987 0.54143 0.55544 0.55952 0.57537 0.60749 0.61761 0.63133 0.64082 0.64466 0.66467 0.67028 0.67584 0.69053 0.70452 0.70798 0.71880 0.73155 0.73935 0.75519 0.76945 0.77733 0.78692 0.80934 0.82857 0.83917 0.84398 0.85312 0.87205 0.88567 0.89629 0.91217 0.92769 0.94265 0.95310 0.96103 0.98377 1.01195 1.01759 1.02320 1.04424 1.05812 1.07562 1.08087 1.10548 1.11750 1.12146 1.13349 1.14769 1.15853 1.17498 1.19482 1.24652 1.27069 1.27318 1.32251 1.34373 1.41498 1.53546 1.66599 1.72371 1.77259 1.81499 5.82127 5.85567 5.86129 5.86157 5.87333 5.89204 5.90151 5.91634 5.92723 5.93592 5.94044 5.95593 8.71887 8.85118 8.94153 8.95842 22.29343 22.39078 22.50141 22.50778 22.51104 22.52360 22.54535 22.58910 22.61040 22.62234 22.66404 22.67658 22.70574 41.51540 41.54567 41.54966 41.59398 217.60966 217.76555 217.86711 217.89206 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 Cl Cl Cl Cl O O 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 0.072791 0.068457 0.061096 0.062780 -0.233140 -0.269042 -0.161320 -0.159959 -0.369650 -0.355758 0.415994 -0.183889 -0.208820 -0.022068 -0.042281 0.101411 0.107980 -0.247993 -0.246661 -0.531042 -0.525515 0.325685 0.355790 0.268003 0.267602 0.244105 0.235789 0.244627 0.236445 0.236029 0.252551 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 21 Cl Cl Cl Cl O O O O C C C C C C C C C C C C C 0.072791 0.068457 0.061096 0.062780 -0.233140 -0.269042 -0.161320 -0.159959 -0.369650 -0.355758 0.415994 0.141796 0.146970 -0.022068 -0.042281 0.101411 0.107980 0.020010 0.020941 0.193479 0.199510 0.00000 9.67341243e-01 -4.41755758e-02 -1.16657452e-01 1.78643526e+02 1.16349488e+00 2.17708836e+02 -9.51304326e+00 -3.16071111e+00 1.45469230e+02 -9.4283 -0.0015 -0.0009 0.0017 0.6571 8.3721 43.3360 68.1199 72.0605 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.3291 68.1147 72.0594 81.0621 83.7181 115.6304 120.0062 124.9789 134.5947 148.3180 151.9735 154.5080 162.8122 177.8086 182.3211 198.6897 224.0576 246.5352 272.7735 306.1496 315.6692 331.2513 334.5141 340.9673 378.2674 395.2892 450.8393 455.0453 476.9538 491.7251 587.2359 590.1029 601.0537 628.2871 659.6305 707.3713 714.2737 737.2549 799.6096 811.4832 842.9031 864.9003 869.8842 922.3031 927.0154 966.1416 983.0561 988.1479 1008.8164 1015.3105 1036.8647 1054.5881 1080.8618 1107.2133 1115.0375 1117.1637 1143.8107 1145.2319 1157.4070 1165.6217 1228.5221 1235.3448 1250.8624 1260.0913 1290.1238 1291.6332 1361.7070 1424.3136 1434.6152 1457.0572 1462.5807 1471.6486 1480.0391 1571.3391 1585.5578 1604.0104 1613.6086 2993.9638 2995.3091 3056.3529 3072.1043 3098.0685 3101.1104 3126.3725 3129.0009 3134.5536 3159.1153 11.5068 6.3478 5.6499 10.1758 13.7539 2.6404 2.6507 2.6460 4.0364 2.1133 4.6484 24.6429 5.4752 1.7019 7.5038 6.8192 8.5268 5.2672 8.5822 4.0285 4.3005 15.3854 22.3130 15.1940 10.3056 10.1424 8.5197 5.9072 5.7351 5.7406 8.6535 5.6134 8.4963 4.0545 6.0688 7.1361 5.6862 4.6541 6.2016 7.4386 7.5062 2.0577 8.4636 6.7936 5.7125 6.8966 6.7554 5.7016 1.3204 3.6227 5.7672 6.0571 3.0500 1.6083 1.4781 1.4222 2.7472 2.7563 1.5766 1.7036 1.9564 1.8240 1.6307 1.6573 1.8576 1.8689 1.9841 1.1208 1.1487 1.0547 1.0575 1.0488 1.0506 11.7018 9.6906 11.9862 7.1831 1.0288 1.0293 1.0846 1.0843 1.1041 1.1048 1.1048 1.1051 1.0867 1.0997 0.0127 0.0174 0.0173 0.0394 0.0568 0.0208 0.0225 0.0244 0.0431 0.0274 0.0633 0.3466 0.0855 0.0317 0.1470 0.1586 0.2522 0.1886 0.3762 0.2225 0.2525 0.9947 1.4711 1.0408 0.8688 0.9337 1.0203 0.7207 0.7687 0.8178 1.7582 1.1517 1.8085 0.9430 1.5558 2.1038 1.7092 1.4905 2.3362 2.8860 3.1421 0.9069 3.7734 3.4048 2.8923 3.7929 3.8464 3.2801 0.7917 2.2003 3.6531 3.9690 2.0994 1.1617 1.0828 1.0458 2.1176 2.1299 1.2444 1.3638 1.7397 1.6401 1.5033 1.5504 1.8217 1.8370 2.1676 1.3397 1.3930 1.3193 1.3328 1.3383 1.3559 17.0233 14.3537 18.1697 11.0194 5.4332 5.4408 5.9696 6.0292 6.2439 6.2599 6.3623 6.3747 6.2906 6.4660 0.1283 2.8233 9.2136 1.8378 0.3154 3.8089 0.6799 1.3627 0.4758 1.0328 0.9331 0.2845 0.5827 1.4582 0.6805 3.4823 3.7478 2.3527 0.3181 12.4788 15.1921 0.2998 0.5308 2.3416 9.6867 5.3178 14.1669 0.5737 1.6970 5.9497 3.2338 13.9779 24.1193 13.6300 1.8441 23.9377 7.8771 14.0470 12.2730 1.0731 30.2474 35.5554 23.6471 27.0306 9.4483 54.1195 8.2988 15.0701 1.4789 62.2741 31.4399 146.4405 46.1600 41.5853 20.4174 27.9475 39.9878 82.5648 26.9667 34.0472 15.0327 9.8134 28.6078 66.9171 19.1271 30.4811 5.0273 9.6444 7.2817 9.9372 2.4508 22.6644 16.5317 58.7050 210.6985 43.9852 13.6672 36.9656 45.8658 1.2679 0.4046 24.6959 20.2343 17.5194 12.2045 0.0398 6.5296 17 17 17 17 8 8 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 -0.06 0.02 0.09 0.06 -0.01 -0.08 -0.11 0.11 -0.03 0.12 0.10 0.01 0.00 0.00 0.00 0.00 -0.03 0.00 0.18 -0.08 -0.38 -0.16 0.02 0.42 -0.02 0.02 0.02 0.02 0.02 -0.02 0.00 0.00 0.00 0.04 0.00 -0.03 -0.04 0.01 0.03 -0.03 0.06 -0.01 0.03 0.06 0.00 0.09 -0.10 -0.18 -0.08 -0.05 0.19 0.02 -0.21 -0.10 -0.05 -0.19 0.08 0.02 -0.02 -0.02 -0.05 -0.07 0.01 0.15 0.07 0.00 -0.13 0.07 -0.01 0.04 -0.30 -0.19 -0.08 -0.26 0.15 0.02 -0.04 -0.03 0.02 -0.03 -0.02 0.05 0.00 -0.04 -0.07 -0.12 -0.03 -0.09 -0.07 0.07 -0.02 -0.04 0.00 -0.07 -0.02 -0.06 -0.04 -0.01 -0.09 0.13 0.01 0.10 0.17 0.01 0.10 -0.08 -0.02 0.04 0.02 -0.02 0.02 -0.05 0.01 -0.13 -0.03 -0.03 -0.10 -0.05 -0.01 -0.03 -0.03 -0.01 -0.04 -0.03 -0.01 -0.01 -0.03 -0.01 -0.04 -0.02 -0.02 -0.04 -0.01 0.00 -0.01 0.00 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