Gaussian 09 GINC-KIMIK2031 CBGUSER 000239450 EM64L-G09RevD.01 4-Feb-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 199.56949999999995 0 1 AuxInfo=1/0/N:14,10,13,11,9,6,5,12,8,7,4,1,3,2/rA:35ClOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s5;s2;s3s7;s6;s4;s9;s1s7;s11;s13;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-973.inp" -scrdir="/scratch/" chk=000239450.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 000239450 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 12 4 7 4 8 5 10 6 15 16 9 17 18 8 12 19 20 21 11 22 23 24 25 26 13 27 28 29 30 14 31 32 33 34 35 1.7822 1.4493 1.4373 1.4564 1.4416 1.5321 1.5141 1.5318 1.1074 1.1079 1.5332 1.107 1.1126 1.5432 1.5283 1.1126 1.1011 1.1031 1.5346 1.1069 1.1069 1.0962 1.098 1.0995 1.5351 1.1076 1.1069 1.1087 1.1047 1.5272 1.1076 1.1075 1.0955 1.0961 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 2 2 2 3 3 5 4 4 4 6 6 15 5 5 5 9 9 17 2 2 2 8 8 12 3 3 3 7 7 20 6 6 6 11 11 22 4 4 4 24 24 25 9 9 9 13 13 27 1 1 1 7 7 29 11 11 11 14 14 31 13 13 13 33 33 34 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 8 3 5 10 5 10 10 6 15 16 15 16 16 9 17 18 17 18 18 8 12 19 12 19 19 7 20 21 20 21 21 11 22 23 22 23 23 24 25 26 25 26 26 13 27 28 27 28 28 7 29 30 29 30 30 14 31 32 31 32 32 33 34 35 34 35 35 110.4957 110.5801 105.0134 111.5849 107.4321 107.6128 108.4054 116.1866 111.7149 109.3319 109.2227 110.7901 110.4664 105.0934 111.5098 110.0219 109.3287 110.1092 110.3897 105.2971 104.238 109.2432 103.8468 112.9753 113.9819 111.7536 105.593 106.149 106.012 114.9627 113.1617 110.1975 111.197 109.9938 109.9977 109.9228 109.7569 105.8338 111.8543 110.7384 110.7883 108.5572 107.3813 107.3474 111.5182 109.8808 110.0088 109.8253 109.817 105.6233 108.1543 107.5916 108.2788 111.6082 112.2484 108.7985 111.6774 109.8577 109.8849 109.6831 109.7079 105.8639 111.2156 111.5776 111.6116 107.4344 107.4503 107.3227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 4 8 8 8 4 4 4 2 2 2 3 3 3 10 10 10 2 2 2 3 3 3 5 5 5 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 2 2 2 12 12 12 19 19 19 2 2 2 8 8 8 19 19 19 6 6 6 22 22 22 23 23 23 9 9 9 27 27 27 28 28 28 11 11 11 31 31 31 32 32 32 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 4 4 4 7 7 7 4 4 4 8 8 8 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 5 10 8 12 19 2 5 10 7 20 21 6 15 16 6 15 16 6 15 16 24 25 26 24 25 26 24 25 26 9 17 18 9 17 18 9 17 18 11 22 23 11 22 23 11 22 23 3 20 21 3 20 21 3 20 21 1 29 30 1 29 30 1 29 30 13 27 28 13 27 28 13 27 28 14 31 32 14 31 32 14 31 32 33 34 35 33 34 35 33 34 35 19.8014 -96.4946 135.069 -20.3519 100.6532 -139.9837 -10.8225 108.1741 -125.4129 -1.243 -123.7201 119.0834 -43.6501 -166.6475 78.8602 -158.3508 78.6518 -35.8405 79.9623 -43.0351 -157.5274 83.1258 -155.642 -36.645 -163.88 -42.6478 76.3492 -42.614 78.6183 -162.3848 175.3794 -62.1454 53.0295 -62.4565 60.0186 175.1935 53.5832 176.0583 -68.7668 -179.0038 58.9889 -57.2037 58.5712 -63.4361 -179.6287 -57.2662 -179.2734 64.534 12.8766 129.5197 -102.6466 -105.6065 11.0366 138.8703 125.4036 -117.9533 9.8804 60.6703 -57.4928 -179.9393 176.1982 58.0351 -64.4114 -53.6741 -171.8372 65.7162 -179.9076 58.0705 -57.8075 -57.8591 -179.881 64.2411 58.1523 -63.8697 -179.7476 -179.9484 -58.0157 58.0686 -57.8945 64.0383 -179.8775 57.8409 179.7736 -64.1421 179.8688 59.9261 -60.1451 57.8356 -62.1072 177.8217 -58.0463 -177.9891 61.9397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 210 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 35 35 35 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= 8515 NPrTT= 41397 LenC2= 7715 LenP2D= 24767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.37D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00217 0.00245 0.00302 0.00314 0.00318 0.00395 0.00408 0.00448 0.00502 0.03415 0.03427 0.03471 0.03482 0.03572 0.03849 0.04203 0.04695 0.04771 0.04788 0.04811 0.04823 0.04870 0.04935 0.05443 0.05481 0.05556 0.05601 0.05646 0.05786 0.05873 0.07297 0.08228 0.08405 0.08407 0.08411 0.08529 0.08768 0.09867 0.10811 0.11101 0.11963 0.12259 0.12264 0.12271 0.12455 0.13300 0.13755 0.15103 0.15844 0.15922 0.16005 0.16012 0.16057 0.16090 0.16286 0.18706 0.20719 0.21412 0.21860 0.21907 0.21928 0.22022 0.22175 0.24136 0.26143 0.28950 0.29044 0.29087 0.29264 0.29517 0.30023 0.30316 0.31259 0.32225 0.32398 0.32440 0.32804 0.32859 0.32865 0.32868 0.32913 0.32928 0.32932 0.32954 0.33030 0.33217 0.33287 0.33545 0.33691 0.33790 0.33909 0.34103 0.34139 0.34187 0.34200 0.34732 0.38194 0.41079 RFO step: Lambda=-6.55797538D-08. 1 2 0.00091663 0.00000049 0.00000373 0.00000371 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 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 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 3.55742 2.84135 2.79002 2.80823 2.78275 2.90129 2.89622 2.91833 2.09370 2.09099 2.91945 2.09536 2.09217 2.93216 2.89369 2.08621 2.08254 2.09356 2.91991 2.09894 2.09783 2.08380 2.08604 2.08538 2.92098 2.09744 2.09850 2.07879 2.08259 2.91760 2.09634 2.09654 2.08946 2.09086 2.09123 1.90092 1.85456 1.83445 1.92154 1.88055 1.86937 1.93822 2.01187 1.99095 1.88628 1.87555 1.92605 1.91152 1.86899 1.95697 1.92293 1.89873 1.90076 1.91552 1.86679 1.79776 1.96193 1.86642 1.94807 1.96454 1.92114 1.80102 1.86769 1.94567 2.00121 1.92746 1.91748 1.97443 1.91172 1.90637 1.90709 1.90534 1.85508 1.92331 1.92659 1.92733 1.90187 1.88519 1.89876 1.97617 1.90680 1.90973 1.90690 1.90606 1.85422 1.94096 1.85628 1.83364 1.95418 1.93892 1.93460 1.97257 1.90412 1.90550 1.91148 1.91218 1.85422 1.94690 1.93640 1.93772 1.88136 1.88115 1.87750 -0.03936 -2.04713 2.02873 -0.33871 1.76055 -2.41236 0.42905 2.47272 -1.59981 -0.63608 -2.75358 1.43264 -1.07278 3.06136 1.04979 -3.05832 1.07582 -0.93575 1.05858 -1.09046 -3.10203 0.95577 3.05734 -1.12554 2.95603 -1.22558 0.87472 -1.19745 0.90413 3.00443 3.04516 -1.11800 0.92322 -1.11074 1.00929 3.05051 0.94257 3.06260 -1.17937 3.13796 1.00590 -1.01928 1.00526 -1.12681 3.13120 -1.03294 3.11818 1.09300 0.59365 2.61810 -1.48770 -1.51510 0.50934 2.68673 2.59759 -1.66115 0.51623 1.08051 -0.99350 3.11626 3.09051 1.01650 -1.15692 -0.99804 -3.07205 1.03772 3.13888 1.00945 -1.01383 -1.00966 -3.13909 1.12082 1.01236 -1.11707 -3.14035 -3.13425 -1.00333 1.01611 -1.00488 1.12605 -3.13770 1.01641 -3.13585 -1.11642 3.13928 1.04143 -1.04543 1.01248 -1.08537 3.11095 -1.01483 -3.11268 1.08364 0.00002 -0.00012 0.00003 0.00011 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00045 0.00049 0.00051 0.00046 0.00049 0.00001 0.00005 0.00000 -0.00004 0.00000 -0.00005 -0.00006 -0.00002 -0.00007 0.00016 0.00020 0.00016 0.00025 0.00029 0.00025 0.00022 0.00025 0.00022 0.00023 0.00027 0.00023 0.00025 0.00030 0.00026 0.00025 0.00029 0.00025 0.00032 0.00030 0.00031 0.00026 0.00025 0.00025 0.00028 0.00027 0.00028 0.00007 0.00008 0.00007 0.00008 0.00009 0.00008 0.00008 0.00009 0.00008 0.00018 -0.00057 -0.00001 0.00045 -0.00010 0.00006 0.00004 -0.00005 -0.00001 0.00002 0.00003 0.00001 0.00001 0.00006 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00003 0.00004 0.00018 0.00009 -0.00024 0.00002 -0.00007 0.00015 -0.00016 0.00000 0.00004 0.00000 -0.00004 -0.00008 0.00007 0.00005 0.00003 -0.00002 -0.00004 -0.00003 0.00007 -0.00005 0.00022 -0.00016 -0.00006 0.00001 0.00003 0.00013 0.00000 -0.00015 0.00000 0.00011 -0.00002 -0.00005 0.00000 -0.00003 -0.00002 -0.00004 0.00001 -0.00001 -0.00002 -0.00002 0.00008 -0.00005 0.00000 0.00005 0.00000 0.00000 0.00000 -0.00006 -0.00007 -0.00004 0.00003 0.00010 0.00004 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00064 0.00081 0.00072 -0.00038 -0.00010 -0.00016 -0.00062 -0.00050 -0.00075 0.00044 0.00042 0.00032 -0.00006 -0.00009 0.00004 -0.00007 -0.00010 0.00003 0.00014 0.00011 0.00024 0.00041 0.00037 0.00047 0.00052 0.00048 0.00058 0.00016 0.00012 0.00022 0.00048 0.00050 0.00052 0.00040 0.00043 0.00045 0.00037 0.00040 0.00042 0.00064 0.00058 0.00064 0.00059 0.00053 0.00059 0.00064 0.00058 0.00064 -0.00001 0.00003 -0.00010 -0.00019 -0.00015 -0.00028 -0.00016 -0.00012 -0.00025 0.00071 0.00083 0.00068 0.00086 0.00098 0.00083 0.00077 0.00088 0.00073 0.00025 0.00028 0.00025 0.00030 0.00033 0.00030 0.00026 0.00029 0.00026 0.00024 0.00024 0.00022 0.00021 0.00020 0.00019 0.00022 0.00021 0.00019 0.00020 0.00020 0.00020 0.00021 0.00021 0.00021 0.00021 0.00022 0.00021 3.55760 2.84078 2.79000 2.80867 2.78264 2.90135 2.89625 2.91828 2.09369 2.09101 2.91947 2.09537 2.09218 2.93222 2.89367 2.08620 2.08255 2.09356 2.91988 2.09894 2.09784 2.08384 2.08601 2.08537 2.92099 2.09744 2.09850 2.07877 2.08258 2.91759 2.09634 2.09654 2.08946 2.09086 2.09123 1.90106 1.85459 1.83449 1.92172 1.88063 1.86913 1.93824 2.01180 1.99110 1.88612 1.87555 1.92608 1.91152 1.86894 1.95689 1.92300 1.89878 1.90079 1.91550 1.86674 1.79773 1.96201 1.86637 1.94829 1.96438 1.92108 1.80103 1.86772 1.94580 2.00121 1.92731 1.91749 1.97454 1.91170 1.90632 1.90709 1.90530 1.85506 1.92326 1.92660 1.92732 1.90185 1.88517 1.89884 1.97612 1.90680 1.90977 1.90690 1.90606 1.85423 1.94090 1.85621 1.83359 1.95421 1.93901 1.93464 1.97259 1.90411 1.90550 1.91147 1.91219 1.85422 1.94689 1.93640 1.93772 1.88136 1.88115 1.87750 -0.03873 -2.04632 2.02945 -0.33909 1.76045 -2.41253 0.42843 2.47222 -1.60056 -0.63565 -2.75315 1.43296 -1.07285 3.06127 1.04983 -3.05839 1.07572 -0.93572 1.05872 -1.09036 -3.10179 0.95618 3.05771 -1.12507 2.95656 -1.22510 0.87530 -1.19729 0.90424 3.00464 3.04564 -1.11750 0.92374 -1.11033 1.00972 3.05095 0.94294 3.06300 -1.17896 3.13860 1.00647 -1.01865 1.00584 -1.12628 3.13178 -1.03230 3.11876 1.09364 0.59364 2.61812 -1.48780 -1.51529 0.50919 2.68645 2.59743 -1.66127 0.51599 1.08122 -0.99268 3.11694 3.09137 1.01748 -1.15609 -0.99727 -3.07117 1.03845 3.13912 1.00973 -1.01358 -1.00936 -3.13876 1.12111 1.01262 -1.11678 -3.14009 -3.13401 -1.00309 1.01633 -1.00466 1.12625 -3.13751 1.01662 -3.13564 -1.11622 3.13947 1.04163 -1.04524 1.01269 -1.08516 3.11116 -1.01462 -3.11246 1.08386 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000013 0.004006 0.000917 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.434813e-08 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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 12 4 7 4 8 5 10 6 15 16 9 17 18 8 12 19 20 21 11 22 23 24 25 26 13 27 28 29 30 14 31 32 33 34 35 1.8825 1.5036 1.4764 1.4861 1.4726 1.5353 1.5326 1.5443 1.1079 1.1065 1.5449 1.1088 1.1071 1.5516 1.5313 1.104 1.102 1.1079 1.5451 1.1107 1.1101 1.1027 1.1039 1.1035 1.5457 1.1099 1.1105 1.1 1.1021 1.5439 1.1093 1.1094 1.1057 1.1064 1.1066 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 2 2 2 3 3 5 4 4 4 6 6 15 5 5 5 9 9 17 2 2 2 8 8 12 3 3 3 7 7 20 6 6 6 11 11 22 4 4 4 24 24 25 9 9 9 13 13 27 1 1 1 7 7 29 11 11 11 14 14 31 13 13 13 33 33 34 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 7 8 3 5 10 5 10 10 6 15 16 15 16 16 9 17 18 17 18 18 8 12 19 12 19 19 7 20 21 20 21 21 11 22 23 22 23 23 24 25 26 25 26 26 13 27 28 27 28 28 7 29 30 29 30 30 14 31 32 31 32 32 33 34 35 34 35 35 108.9146 106.2584 105.1062 110.0963 107.7474 107.1068 111.0517 115.2718 114.0732 108.0761 107.4609 110.3544 109.5218 107.085 112.126 110.176 108.7891 108.9055 109.7512 106.959 103.004 112.4105 106.9382 111.616 112.5598 110.0731 103.191 107.0108 111.4786 114.6611 110.4355 109.8637 113.1267 109.5333 109.2269 109.2683 109.1677 106.2881 110.1973 110.3856 110.4278 108.9691 108.0133 108.791 113.226 109.2516 109.4192 109.2572 109.2091 106.2391 111.209 106.3571 105.0596 111.9661 111.0917 110.8444 113.0198 109.0982 109.1771 109.5195 109.5601 106.2389 111.549 110.9477 111.0231 107.794 107.7819 107.5727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 4 4 4 8 8 8 4 4 4 2 2 2 3 3 3 10 10 10 2 2 2 3 3 3 5 5 5 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 2 2 2 12 12 12 19 19 19 2 2 2 8 8 8 19 19 19 6 6 6 22 22 22 23 23 23 9 9 9 27 27 27 28 28 28 11 11 11 31 31 31 32 32 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 4 4 4 7 7 7 4 4 4 8 8 8 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 5 10 8 12 19 2 5 10 7 20 21 6 15 16 6 15 16 6 15 16 24 25 26 24 25 26 24 25 26 9 17 18 9 17 18 9 17 18 11 22 23 11 22 23 11 22 23 3 20 21 3 20 21 3 20 21 1 29 30 1 29 30 1 29 30 13 27 28 13 27 28 13 27 28 14 31 32 14 31 32 14 31 32 33 34 35 33 34 35 33 34 -2.2553 -117.292 116.2378 -19.4065 100.872 -138.2183 24.5827 141.6767 -91.6623 -36.4448 -157.7684 82.0841 -61.4659 175.4031 60.1488 -175.229 61.64 -53.6143 60.6521 -62.4789 -177.7332 54.7614 175.1728 -64.4888 169.3683 -70.2204 50.118 -68.6088 51.8026 172.141 174.4747 -64.0566 52.8965 -63.6405 57.8282 174.7813 54.0051 175.4738 -67.5731 179.792 57.6337 -58.4005 57.5969 -64.5614 179.4044 -59.183 178.6587 62.6245 34.0137 150.0059 -85.2392 -86.8091 29.1831 153.9381 148.8309 -95.1769 29.5781 61.9086 -56.9236 178.5488 177.0733 58.2411 -66.2865 -57.1834 -176.0156 59.4568 179.8445 57.8371 -58.0882 -57.8492 -179.8566 64.2181 58.0037 -64.0037 -179.929 -179.5795 -57.4864 58.2187 -57.5752 64.5179 -179.777 58.2359 -179.6709 -63.9659 179.8673 59.6696 -59.8989 58.0107 -62.1871 178.2444 -58.1455 -178.3433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 199.56949999999995 AuxInfo=1/0/N:14,10,13,11,9,6,5,12,8,7,4,1,3,2/rA:35ClOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s5;s2;s3s7;s6;s4;s9;s1s7;s11;s13;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.999602 0.000000 4.759500 2.305466 0.000000 4.186083 1.449339 1.456372 0.000000 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6.842897 7.590722 6.644365 5.252892 4.243923 7.888203 8.567839 2.802746 7.384279 2.177598 7.566242 1.109336 2.181485 5.503477 5.096743 4.771110 4.445480 8.652626 9.119474 9.344227 3.123799 2.572397 7.063531 7.474012 8.430270 2.534976 3.093275 6.890287 8.550252 0.000000 8.198918 7.213559 7.652470 6.687202 5.259899 4.250703 8.387933 8.822592 2.809767 7.150811 2.178698 8.318452 1.109440 2.182087 5.201758 5.389258 4.435175 4.794819 9.201947 9.432798 9.492347 2.580391 3.134460 6.833678 6.997123 8.248423 3.094035 2.532017 7.608500 9.340673 1.774774 0.000000 9.340324 8.873312 9.760944 8.660633 7.341019 6.095298 10.069506 10.770484 4.779298 9.099103 3.540200 9.901816 2.204607 1.105692 7.501231 7.405620 6.255376 6.275183 10.741409 11.425037 11.434315 4.938070 4.932869 8.579297 9.102906 10.159503 3.818221 3.822471 9.309799 10.923511 2.529276 2.530804 0.000000 8.161190 7.809334 9.067438 7.843354 6.705293 5.310233 9.028999 9.906578 4.280051 8.259727 2.842285 8.921714 2.197582 1.106437 7.101272 6.806136 5.482654 5.208671 9.570187 10.636581 10.517443 4.812418 4.463644 7.619476 8.452586 9.253003 2.614017 3.168407 8.492735 9.958724 2.547464 3.108149 1.787310 0.000000 9.109350 8.140615 9.122102 7.882536 6.713333 5.318229 9.473861 10.131657 4.286926 8.053120 2.845314 9.574086 2.198684 1.106631 6.871120 7.031540 5.193783 5.514101 10.075079 10.910586 10.652743 4.478811 4.813528 7.408291 8.034062 9.089356 3.164156 2.622056 9.090899 10.651431 3.108500 2.548708 1.787329 1.785547 0.000000 0.7614059 0.2447143 0.1987460 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= 188 188 188 188 188 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8515 NPrTT= 41397 LenC2= 7550 LenP2D= 24044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.52D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1041.06036847485 -1041.16403668132 -0.103668206478 -1041.38736280398 -0.223326122657 -1041.38754457901 -0.000181775026 -1041.39411205357 -0.006567474561 -1041.39416709058 -0.000055037013 -1041.39417963370 -0.000012543123 -1041.39404665597 0.000132977734 -1041.39404680658 -0.000000150607 -1041.39404697225 -0.000000165674 -1041.39404706158 -0.000000089331 -1041.39404706490 -0.000000003322 -1041.39404706511 -0.000000000210 -1041.39404706516 -0.000000000043 -1041.39404706513 0.000000000030 -1041.39404707 15 1.037796594367e+03 -4.606539173619e+03 1.448236695253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.23799248e-01 2.06249016e-01 -5.94040245e-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 17 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017184818 -0.032372342 0.017130749 0.006374433 -0.003435373 0.021992114 -0.003030622 0.023520486 -0.005040242 0.002628377 0.008786853 -0.001851060 0.004438186 0.001466074 0.001357055 -0.000140373 -0.002901187 -0.001333346 -0.007691249 -0.007937615 -0.003202353 -0.011816901 0.003752715 -0.003902766 -0.000703044 -0.001007096 0.005843577 0.001717171 0.007628025 0.008628875 0.001183987 0.001490387 -0.004866199 -0.013185820 0.016695582 -0.023065894 0.000886264 -0.000577201 0.000379509 0.005368995 -0.001473695 -0.002079872 -0.000392113 0.000483379 0.001815747 -0.001012997 -0.001556054 0.000747162 0.001655164 0.001445096 0.000528567 0.002253311 0.003651870 -0.001753427 0.000119515 -0.001083677 -0.010166685 -0.003831900 -0.007627998 -0.003265132 -0.004073992 -0.006722404 -0.001896891 0.001304900 0.001824145 0.000410708 -0.000913331 -0.001771998 -0.001441501 0.004916685 -0.000523939 0.002040755 0.001850808 0.002824663 -0.003344343 -0.002377436 -0.002553749 -0.000946679 -0.000673260 -0.001138913 -0.001123112 0.000834791 0.001846102 0.001043054 -0.005147034 -0.000240580 0.002424548 -0.000571725 0.000605252 0.001614860 -0.001268833 -0.000663742 -0.000598312 -0.000275013 0.001429526 0.000586891 0.006397857 -0.000966228 -0.003264044 -0.003098320 -0.005928663 0.000534397 0.001088701 0.003032301 0.006063290 0.032372342 0.006873009 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1041.41052829538 -1041.41057672058 -0.000048425201 -1041.41057657141 0.000000149162 -1041.41066404495 -0.000087473536 -1041.41066407092 -0.000000025973 -1041.41066428692 -0.000000215993 -1041.41066435965 -0.000000072736 -1041.41066436172 -0.000000002065 -1041.41066436188 -0.000000000158 -1041.41066436187 0.000000000005 -1041.41066436190 -0.000000000028 -1041.41066436 11 1.037111273825e+03 -4.523344111628e+03 1.407120173169e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 939524096 MDV= 774765312 LenX= 774765312 LenY= 774728771 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 -100.683830 -18.777540 -18.769994 -10.004663 -9.973392 -9.963884 -9.958188 -9.893368 -9.889485 -9.885408 -9.883924 -9.883788 -9.881538 -9.875484 -9.162495 -6.988456 -6.974576 -6.974275 -0.987520 -0.901050 -0.773990 -0.738783 -0.716164 -0.686917 -0.660888 -0.634639 -0.617771 -0.577763 -0.556353 -0.528416 -0.507549 -0.502676 -0.455370 -0.449306 -0.431298 -0.421545 -0.406915 -0.399855 -0.389209 -0.376593 -0.372590 -0.369118 -0.354373 -0.348320 -0.346686 -0.338388 -0.327743 -0.323061 -0.309496 -0.296328 -0.295004 -0.282558 -0.276538 -0.273761 -0.268244 -0.267025 -0.253994 -0.247348 -0.224095 -0.214081 -0.026285 0.037886 0.052272 0.080912 0.085056 0.091891 0.093704 0.103086 0.108069 0.117578 0.118829 0.121628 0.134411 0.138001 0.144972 0.151289 0.154480 0.157406 0.160214 0.163435 0.172217 0.178490 0.181508 0.183928 0.196687 0.199163 0.203406 0.205799 0.217175 0.223197 0.232679 0.236873 0.239959 0.248517 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0.03640 0.22835 0.11444 -0.19007 0.08698 0.15703 0.10588 -0.23587 0.06989 -0.02694 0.22630 -0.36019 -0.38112 0.01535 -0.25412 0.27723 -0.20418 -0.64565 -0.67237 0.24724 -0.19240 0.33473 -0.05184 -0.07749 0.00670 -0.39708 0.06155 0.11914 -0.14560 0.06067 -0.07546 0.26695 0.48325 -0.25478 -0.73522 -0.03524 -0.69730 -0.77514 -0.12200 -0.45164 0.45654 0.34253 -0.66185 -0.09679 -0.08863 -0.60431 -0.61744 0.06020 -1.11058 -0.84177 -0.74769 1.11020 0.09826 0.08636 -0.31159 -0.39079 -0.18205 0.24951 0.05875 -0.10373 0.23129 0.24235 -0.14893 0.27035 0.18949 0.06905 -0.08149 0.04661 0.02311 -0.00581 -0.00506 -0.00320 -0.00545 -0.02037 0.03281 -0.05064 -0.01896 -0.06850 0.04618 -0.10670 0.00226 0.05423 0.00551 0.00729 0.00314 -0.00267 -0.00103 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74383 1.22404 0.97400 1.01221 1.08283 0.92582 1.80015 1.78567 1.80158 0.22798 0.22904 0.22784 0.88542 0.70182 0.90373 0.91866 0.64634 0.95913 1.13245 0.85926 0.94780 0.93585 1.06904 1.06538 1.25918 0.29516 0.29910 0.41826 1.13244 0.85926 0.94854 0.92906 0.96235 1.23313 1.20190 0.18012 0.43060 0.38549 1.17473 0.81371 0.76761 0.46939 0.84217 0.71940 0.83994 -0.03232 0.01542 0.05263 1.17428 0.81410 0.72632 0.63175 0.85709 0.92375 0.88893 0.03334 0.21826 0.15476 1.17428 0.81423 0.72204 0.62741 0.86001 0.91983 0.88148 0.06305 0.18093 0.14163 1.17447 0.81407 0.75035 0.50768 0.76647 0.89895 0.87846 0.06455 0.04694 0.11570 1.17441 0.81411 0.74608 0.63183 0.79817 0.82662 0.96512 0.10073 0.09263 0.22223 1.17431 0.81422 0.72340 0.62246 0.86414 0.90746 0.88064 0.05452 0.17888 0.14861 1.17421 0.81428 0.72796 0.68979 0.93128 0.90980 0.88557 0.23343 0.19842 0.16761 1.17432 0.81424 0.72471 0.61330 0.86313 0.90795 0.87901 0.05413 0.18471 0.14228 1.17446 0.81407 0.73434 0.77802 0.93397 0.74384 0.91378 0.24441 0.10330 0.15498 1.17431 0.81428 0.72464 0.60639 0.85900 0.90764 0.88221 0.06447 0.17599 0.14668 1.17426 0.81436 0.72495 0.68426 0.88989 0.90829 0.90045 0.18051 0.21895 0.20084 0.51127 0.26794 0.51211 0.28015 0.51522 0.28913 0.51102 0.25469 0.51396 0.23457 0.51341 0.25766 0.51420 0.27419 0.51374 0.29880 0.51354 0.29196 0.50783 0.24904 0.50844 0.26953 0.51042 0.26715 0.51328 0.29238 0.51353 0.29957 0.50859 0.21461 0.50936 0.23357 0.51409 0.28971 0.51425 0.29187 0.51144 0.27377 0.51087 0.27775 0.51096 0.27995 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 Cl O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.050096 -0.281473 -0.262904 0.337331 -0.422590 -0.384888 -0.017630 -0.371936 -0.368635 -0.732353 -0.357776 -0.595164 -0.355616 -0.696762 0.220783 0.207741 0.195651 0.234288 0.251473 0.228929 0.211608 0.187460 0.194503 0.243132 0.222036 0.222426 0.194345 0.186906 0.276801 0.257061 0.196210 0.193882 0.214792 0.211375 0.209091 0.00000 -6.23732117e-01 7.54193652e-01 -6.28535223e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5854 1.9170 -0.1598 2.4927 -80.8524 -103.6622 -93.9071 -0.9833 1.2388 2.8772 11.9549 -10.8550 -1.0999 -0.9833 1.2388 2.8772 -91.5842 87.9606 32.3630 20.0411 26.3285 1.6938 -9.9381 22.8834 24.9859 -4.4337 -5292.0933 -1504.4012 -487.4109 69.0078 -116.6349 7.1836 -186.7061 -117.9538 -160.1955 -1204.6355 -976.1232 -332.9762 -31.2081 -71.7695 20.2515 0 -1041.4106644 2.62E-9 2.705E-5 8.888148,-8.0704038,-0.8177442,-0.7310465,0.921018,2.1391141 C01 [X(C11H21Cl1O2)] -0.6237321 0.7541937 -0.0628535 @ 0.000001757 -0.000016958 0.000006370 0.000058923 0.000121833 -0.000034548 -0.000080766 0.000030003 -0.000065726 0.000013558 -0.000164596 0.000112431 0.000022209 -0.000002819 0.000004462 -0.000014309 0.000010885 -0.000007349 -0.000012416 0.000006127 -0.000015098 0.000007599 0.000027834 -0.000001799 0.000011045 -0.000006803 0.000003826 0.000006562 0.000032528 -0.000001836 -0.000004568 -0.000000081 -0.000004958 -0.000014094 0.000013119 0.000003752 -0.000000483 -0.000002397 -0.000004153 -0.000000077 -0.000006605 -0.000004842 -0.000009340 -0.000001070 0.000002045 -0.000002056 -0.000003978 -0.000006528 0.000000542 -0.000001272 0.000002185 0.000004478 -0.000003636 0.000003983 -0.000000876 0.000013829 0.000002680 -0.000003545 0.000003134 0.000002283 0.000003690 -0.000006757 0.000005949 0.000001247 -0.000002435 -0.000001932 -0.000004622 -0.000002771 -0.000002201 0.000008591 -0.000001686 0.000008324 0.000003634 -0.000004485 -0.000000025 0.000008469 0.000004837 0.000006284 -0.000001847 -0.000003085 -0.000002382 0.000003161 -0.000004833 -0.000002851 0.000000644 0.000001985 0.000010012 -0.000001815 0.000001209 0.000000803 -0.000003459 -0.000005547 -0.000003036 0.000000347 -0.000006220 -0.000003489 -0.000000724 -0.000006840 -0.000005483 -0.000002504 -0.000006397 -0.000004089 0.000001044 -0.000006050 -0.000003064 199.56949999999995 AuxInfo=1/0/N:14,10,13,11,9,6,5,12,8,7,4,1,3,2/rA:35ClOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s5;s2;s3s7;s6;s4;s9;s1s7;s11;s13;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000239450 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H21ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.56949999999995 0 1 AuxInfo=1/0/N:14,10,13,11,9,6,5,12,8,7,4,1,3,2/rA:35ClOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s5;s2;s3s7;s6;s4;s9;s1s7;s11;s13;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2104.inp" -scrdir="/scratch/" chk=000239450-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 000239450 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 35 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000283 0.000078 0.092037 0.016611 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.713617e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1037.7019992071 190 432 190 60 60 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 35 35 35 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 0 199.56949999999995 AuxInfo=1/0/N:14,10,13,11,9,6,5,12,8,7,4,1,3,2/rA:35ClOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s5;s2;s3s7;s6;s4;s9;s1s7;s11;s13;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.223152 0.000000 4.726515 2.373540 0.000000 4.444989 1.503576 1.486050 0.000000 4.701850 2.490830 2.430581 1.535298 0.000000 5.001378 3.045026 3.843043 2.583854 1.544314 0.000000 2.823887 1.476413 2.370407 2.424816 3.489256 4.355890 0.000000 4.238821 2.370300 1.472567 2.366879 3.595649 4.823184 1.551632 0.000000 5.722320 4.415074 4.984615 3.947485 2.562975 1.544905 5.588703 6.060708 0.000000 5.665906 2.452447 2.488669 1.532612 2.591351 3.153263 3.447213 3.187239 4.611128 0.000000 6.512375 5.416115 6.358225 5.160291 3.950076 2.578635 6.695355 7.338265 1.545148 5.590936 0.000000 1.882507 2.499681 3.141029 3.358124 3.884774 4.737634 1.531274 2.550079 5.642749 4.683459 6.778126 0.000000 7.535141 6.798153 7.562046 6.496728 5.143722 3.962105 7.984224 8.601972 2.580786 7.018306 1.545715 7.873498 0.000000 8.541021 7.913029 8.908134 7.736047 6.488836 5.155314 9.158571 9.882761 3.960009 8.115338 2.576702 9.089608 1.543926 0.000000 5.723260 3.436195 2.658983 2.154122 1.107938 2.191506 4.310084 4.057150 2.848685 2.845882 4.278491 4.729584 5.319605 6.717530 0.000000 4.118552 2.703220 2.581310 2.144986 1.106504 2.179746 3.357526 3.590797 2.758837 3.509538 4.214681 3.305031 5.224000 6.636554 1.781072 0.000000 5.861810 3.495341 4.229704 2.879147 2.189884 1.108819 4.904849 5.235544 2.174000 2.868531 2.797751 5.544813 4.241554 5.265125 2.521278 3.099819 0.000000 4.248460 2.639310 4.104478 2.770810 2.170716 1.107127 3.977753 4.779586 2.183684 3.406769 2.822791 4.321770 4.261915 5.287346 3.094045 2.551089 1.780832 0.000000 2.982806 2.085251 3.307251 3.256074 4.434095 5.111568 1.103973 2.222761 6.411397 3.952176 7.377438 2.173470 8.721235 9.792715 5.285488 4.389065 5.557345 4.579429 0.000000 4.525144 3.325785 2.081453 3.289021 4.292999 5.633936 2.246996 1.102032 6.728993 4.200910 8.084527 2.678350 9.250677 10.592743 4.647684 4.071525 6.141173 5.632187 2.855846 0.000000 5.000001 2.838165 2.142544 2.820744 4.255467 5.372663 2.198932 1.107862 6.733889 3.098996 7.933125 3.467314 9.278617 10.499392 4.646405 4.469769 5.586585 5.317974 2.419743 1.808734 0.000000 6.570646 5.032482 5.120692 4.255012 2.789029 2.183548 6.151854 6.370029 1.110713 4.813621 2.180330 6.247253 2.808660 4.250438 2.621957 3.058136 2.535926 3.099744 7.052121 6.976421 7.026430 0.000000 5.194910 4.491473 5.040027 4.197006 2.790088 2.179142 5.458531 6.022168 1.110123 5.160445 2.178587 5.212963 2.808054 4.244932 3.194287 2.525303 3.090291 2.529725 6.323997 6.557822 6.833388 1.776994 0.000000 5.754732 2.652588 3.435706 2.175272 2.923863 2.912821 3.906679 4.015485 4.399263 1.102699 5.106018 5.115008 6.603973 7.545494 3.334392 3.895969 2.399711 2.996611 4.262163 5.081909 3.919845 4.741361 5.070400 0.000000 6.572937 3.423045 2.833717 2.178558 2.799941 3.418512 4.349768 3.825049 4.685032 1.103887 5.703500 5.482694 7.034260 8.166540 2.610581 3.795787 2.976684 3.968680 4.952014 4.708333 3.741752 4.632432 5.332991 1.796071 0.000000 5.882160 2.736849 2.676532 2.178831 3.530290 4.187580 3.368631 2.922146 5.673760 1.103536 6.639583 4.791243 8.088295 9.159983 3.797284 4.311542 3.930484 4.293901 3.645222 3.934422 2.464358 5.902878 6.160226 1.785032 1.794758 0.000000 5.965044 5.206735 6.531184 5.264359 4.241992 2.805588 6.467078 7.322040 2.179524 5.741504 1.109919 6.508066 2.180093 2.801478 4.811014 4.429304 3.119399 2.594808 7.029339 8.097653 7.907083 3.095526 2.532323 5.153812 6.052596 6.711945 0.000000 7.195786 5.681117 6.596614 5.312859 4.244169 2.810415 7.063672 7.613146 2.182112 5.433310 1.110479 7.364573 2.179885 2.806133 4.455319 4.756485 2.571751 3.152973 7.691940 8.443109 8.076567 2.538384 3.096107 4.830680 5.447412 6.477799 1.776073 0.000000 2.433173 2.768035 2.906519 3.204925 3.346170 4.321304 2.194331 2.809699 5.021948 4.689516 6.275862 1.100048 7.251921 8.561757 4.087729 2.546597 5.228699 4.100429 3.101075 2.842125 3.875380 5.522077 4.493251 5.187867 5.323483 4.991605 6.140691 6.931667 0.000000 2.415874 3.453976 3.742654 4.253404 4.873226 5.818834 2.184929 2.862236 6.698201 5.509954 7.857688 1.102061 8.910895 10.138588 5.627319 4.257714 6.611737 5.423144 2.523882 2.610216 3.693295 7.258485 6.217610 6.025655 6.286633 5.461239 7.584321 8.460790 1.813120 0.000000 7.140326 6.842897 7.590722 6.644366 5.252891 4.243923 7.888203 8.567839 2.802746 7.384279 2.177598 7.566242 1.109337 2.181485 5.503477 5.096743 4.771110 4.445480 8.652626 9.119474 9.344227 3.123799 2.572397 7.063532 7.474013 8.430270 2.534977 3.093275 6.890287 8.550252 0.000000 8.198918 7.213559 7.652470 6.687203 5.259898 4.250703 8.387933 8.822592 2.809768 7.150812 2.178698 8.318452 1.109440 2.182087 5.201758 5.389258 4.435175 4.794820 9.201947 9.432797 9.492347 2.580390 3.134460 6.833678 6.997123 8.248423 3.094036 2.532017 7.608500 9.340674 1.774775 0.000000 9.340324 8.873312 9.760944 8.660634 7.341019 6.095298 10.069506 10.770484 4.779299 9.099104 3.540200 9.901816 2.204607 1.105693 7.501231 7.405620 6.255376 6.275183 10.741408 11.425037 11.434315 4.938070 4.932869 8.579298 9.102906 10.159503 3.818222 3.822471 9.309800 10.923512 2.529277 2.530804 0.000000 8.161189 7.809334 9.067438 7.843354 6.705292 5.310233 9.028999 9.906578 4.280051 8.259728 2.842285 8.921713 2.197582 1.106437 7.101272 6.806136 5.482654 5.208671 9.570186 10.636580 10.517443 4.812418 4.463644 7.619476 8.452586 9.253003 2.614016 3.168406 8.492735 9.958723 2.547464 3.108149 1.787310 0.000000 9.109351 8.140616 9.122102 7.882537 6.713333 5.318229 9.473861 10.131658 4.286927 8.053121 2.845314 9.574086 2.198684 1.106632 6.871121 7.031540 5.193783 5.514102 10.075079 10.910586 10.652743 4.478812 4.813529 7.408291 8.034063 9.089356 3.164156 2.622056 9.090899 10.651432 3.108501 2.548708 1.787329 1.785548 0.000000 C11H21ClO2 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 0 199.56949999999995 AuxInfo=1/0/N:14,10,13,11,9,6,5,12,8,7,4,1,3,2/rA:35ClOOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s5;s2;s3s7;s6;s4;s9;s1s7;s11;s13;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7614060 0.2447143 0.1987460 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= 8515 NPrTT= 41397 LenC2= 7550 LenP2D= 24044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.52D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 186 186 186 186 186 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1041.09186766746 -1041.18576960191 -0.093901934443 -1041.39989732028 -0.214127718375 -1041.40152135919 -0.001624038907 -1041.41044093712 -0.008919577928 -1041.41057265663 -0.000131719516 -1041.41058770317 -0.000015046540 -1041.41058998010 -0.000002276928 -1041.41077147094 -0.000181490838 -1041.41077173010 -0.000000259161 -1041.41077169369 0.000000036412 -1041.41077179946 -0.000000105772 -1041.41077180227 -0.000000002809 -1041.41077180243 -0.000000000162 -1041.41077180244 -0.000000000007 -1041.41077180240 0.000000000035 -1041.41077180 16 1.037111033074e+03 -4.523343981163e+03 1.407120177080e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 939524096 MDV= 774764992 LenX= 774764992 LenY= 774728451 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123663. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.80D-15 1.00D-09 XBig12= 1.20D+02 3.50D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.80D-15 1.00D-09 XBig12= 1.18D+01 8.91D-01. 105 vectors produced by pass 2 Test12= 7.80D-15 1.00D-09 XBig12= 5.76D-02 2.37D-02. 104 vectors produced by pass 3 Test12= 7.80D-15 1.00D-09 XBig12= 1.54D-05 3.21D-04. 47 vectors produced by pass 4 Test12= 7.80D-15 1.00D-09 XBig12= 8.26D-10 2.97D-06. 3 vectors produced by pass 5 Test12= 7.80D-15 1.00D-09 XBig12= 4.90D-14 2.00D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 469 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.084 5.038 132.856 -4.123 -1.967 109.376 205.004 4.556 212.096 -9.304 -14.640 189.202 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1805.400S Sun Feb 4 21:54:43 2018 -100.68385 -18.77753 -18.76997 -10.00467 -9.97339 -9.96389 -9.95819 -9.89337 -9.88948 -9.88541 -9.88392 -9.88379 -9.88154 -9.87548 -9.16251 -6.98847 -6.97459 -6.97429 -0.98751 -0.90104 -0.77400 -0.73879 -0.71617 -0.68692 -0.66089 -0.63464 -0.61777 -0.57776 -0.55635 -0.52841 -0.50754 -0.50267 -0.45537 -0.44931 -0.43130 -0.42155 -0.40692 -0.39986 -0.38921 -0.37659 -0.37259 -0.36912 -0.35438 -0.34832 -0.34669 -0.33839 -0.32774 -0.32306 -0.30949 -0.29633 -0.29500 -0.28255 -0.27654 -0.27376 -0.26824 -0.26702 -0.25400 -0.24737 -0.22409 -0.21406 -0.02629 0.03789 0.05227 0.08092 0.08507 0.09190 0.09371 0.10309 0.10808 0.11759 0.11883 0.12163 0.13442 0.13800 0.14498 0.15129 0.15449 0.15742 0.16022 0.16344 0.17222 0.17850 0.18151 0.18393 0.19668 0.19916 0.20342 0.20580 0.21717 0.22320 0.23268 0.23688 0.23997 0.24852 0.26087 0.26719 0.27934 0.28286 0.28918 0.29238 0.30566 0.31156 0.31372 0.31731 0.33405 0.33727 0.34124 0.35077 0.35793 0.37123 0.37686 0.39092 0.39411 0.41322 0.41971 0.42833 0.43191 0.44439 0.46655 0.48534 0.49647 0.51177 0.51462 0.52139 0.55004 0.58502 0.60494 0.63266 0.68085 0.71607 0.72972 0.74717 0.79294 0.80821 0.83525 0.85422 0.87369 0.88394 0.90712 0.91948 0.94208 0.96517 0.97076 0.99021 0.99224 1.00446 1.01222 1.02829 1.04334 1.05443 1.07835 1.08769 1.08885 1.09700 1.10154 1.12133 1.13592 1.14743 1.15958 1.17527 1.19085 1.20317 1.21259 1.22719 1.27178 1.28279 1.31765 1.34343 1.40959 1.52072 1.72067 1.82227 5.90892 5.91352 5.92991 8.67817 22.41777 22.47942 22.53693 22.56001 22.59077 22.59921 22.63601 22.63745 22.66825 22.68872 22.69513 41.54085 41.57935 217.55385 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 Cl O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.050050 -0.281482 -0.262902 0.337162 -0.422634 -0.384916 -0.017476 -0.372152 -0.368630 -0.732149 -0.357752 -0.595203 -0.355668 -0.696713 0.220795 0.207764 0.195671 0.234283 0.251456 0.228943 0.211709 0.187453 0.194509 0.243123 0.222013 0.222421 0.194334 0.186908 0.276793 0.257056 0.196219 0.193884 0.214788 0.211363 0.209080 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 Cl O O C C C C C C C C C C C -0.050050 -0.281482 -0.262902 0.337162 0.005924 0.045038 0.233980 0.068500 0.013333 -0.044592 0.023490 -0.061355 0.034435 -0.061481 0.00000 -6.35514481e-01 -7.07395988e-01 2.39806740e-01 1.55083782e+02 5.03804211e+00 1.32855919e+02 -4.12280075e+00 -1.96721701e+00 1.09375948e+02 -7.2506 -0.0023 -0.0016 -0.0014 6.1390 11.5053 19.2517 41.2804 56.7363 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0685 41.1920 56.6858 62.3123 85.4087 96.0195 108.0103 128.0317 146.5838 174.5802 197.5460 209.2135 225.4113 228.1365 290.4617 325.4380 332.7329 349.1764 419.0910 423.0064 462.1778 499.6272 636.9586 654.4717 705.6528 727.5514 741.7009 749.2191 771.2654 797.5194 830.6795 877.8346 888.6453 894.4287 936.7317 955.0027 967.9307 981.2583 997.8557 1013.0222 1034.7446 1037.8215 1067.4014 1081.4871 1087.3177 1106.4898 1125.6625 1157.7698 1178.9293 1195.3663 1209.7626 1228.6089 1233.8380 1242.0223 1259.2915 1276.3755 1284.6634 1287.1639 1290.9423 1301.4136 1322.6452 1332.7650 1351.3761 1354.4349 1360.5250 1385.9407 1389.6002 1434.2375 1447.4650 1462.0898 1465.4969 1466.3762 1467.1536 1475.7482 1476.0820 1477.2281 1484.2225 1490.0766 2950.5250 2955.0450 2966.6565 2971.6424 2975.5466 2986.0397 2987.7980 2989.6555 2997.6774 3004.1482 3026.2750 3037.4058 3047.4083 3051.9685 3060.9583 3068.0265 3070.5325 3088.2429 3096.8878 3104.5273 3136.9601 7.7197 4.0783 3.6413 1.5377 3.2926 2.9097 3.9326 1.7647 2.1535 3.0342 2.9872 1.3995 1.1708 2.5912 3.3230 2.5556 3.0853 2.8332 2.8978 3.0883 3.4556 3.4653 3.8526 4.3853 5.5924 1.0671 1.1540 4.8824 1.8931 1.5454 2.9264 1.2889 1.8986 2.4181 2.1449 2.1753 1.4850 2.1631 2.4893 3.0062 3.3304 1.4859 2.5254 2.1750 2.0180 1.9088 2.6134 1.2175 2.0399 1.3937 1.5469 1.7507 1.3267 1.5598 1.4927 1.2679 1.0578 1.3964 1.2011 1.1474 1.2933 1.4377 1.2843 1.6251 1.6165 1.2491 1.2182 1.1030 1.0668 1.0761 1.0703 1.0579 1.0752 1.0616 1.0486 1.0773 1.0822 1.0943 1.0591 1.0592 1.0595 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