Gaussian 09 GINC-KIMIK2132 CBGUSER 000033736 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.13789999999995 0 1 AuxInfo=1/0/N:15,12,7,8,13,11,6,4,14,9,5,10,3,2,1/E:(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:33O1O1CCC3CCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s3;s5;s1s6s9;s5;s9;s11;s2s13;s14;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9195.inp" -scrdir="/scratch/" chk=000033736.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000033736 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 14 15 15 15 10 14 4 5 7 8 6 16 17 9 11 10 18 19 20 21 22 23 24 25 10 12 13 26 27 28 29 14 30 15 31 32 33 1.2316 1.229 1.5466 1.5432 1.544 1.5496 1.5131 1.0995 1.0975 1.3545 1.454 1.5048 1.0959 1.0942 1.0955 1.0958 1.0961 1.0956 1.0964 1.0966 1.5051 1.5079 1.329 1.0859 1.0963 1.0932 1.0944 1.4895 1.0829 1.5062 1.0937 1.0934 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 7 3 3 3 6 6 16 3 3 9 4 4 4 10 10 18 3 3 3 20 20 21 3 3 3 23 23 24 5 5 10 1 1 6 5 5 13 9 9 9 27 27 28 11 11 14 2 2 13 14 14 14 31 31 32 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 5 7 8 7 8 8 6 16 17 16 17 17 9 11 11 10 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 10 12 12 6 9 9 13 26 26 27 28 29 28 29 29 14 30 30 13 15 15 31 32 33 32 33 33 110.3659 109.8529 105.8207 109.5314 112.7521 108.4294 112.5478 109.4994 110.5909 108.4508 109.2497 106.2863 123.4149 115.1322 121.4522 110.318 109.0057 112.232 108.421 108.8179 107.9468 111.9509 111.6385 111.0323 107.1912 107.6712 107.1104 112.1126 111.2688 110.9828 107.7655 106.8053 107.677 119.7591 126.8656 113.339 120.1433 120.6659 119.1208 122.3378 116.5387 121.099 111.1661 113.324 110.68 103.8747 107.4188 110.032 119.7796 124.0057 116.023 122.168 121.0024 116.8242 109.1722 111.1657 109.3449 107.7638 109.8941 109.4793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 7 8 8 8 4 4 7 7 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 3 3 3 16 16 16 17 17 17 3 3 11 11 3 3 9 9 4 4 18 18 19 19 5 5 12 12 5 5 5 10 10 10 5 5 26 26 11 11 30 30 2 2 2 13 13 13 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 6 16 17 6 16 17 6 16 17 9 11 9 11 9 11 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 10 18 19 10 18 19 10 18 19 10 12 10 12 13 26 13 26 1 9 1 9 1 9 1 6 1 6 27 28 29 27 28 29 14 30 14 30 2 15 2 15 31 32 33 31 32 33 49.157 -71.544 171.6584 -71.7192 167.5798 50.7822 171.4307 50.7297 -66.0679 -19.5297 160.7636 101.5382 -78.1684 -137.6307 42.6627 68.0091 -171.8116 -52.3627 -53.3687 66.8106 -173.7405 -176.787 -56.6077 62.8412 172.8136 -66.4174 53.4685 -66.451 54.318 174.2039 55.0073 175.7764 -64.3378 -56.4638 -175.4059 65.0652 64.8372 -54.1048 -173.6337 -179.7172 61.3407 -58.1881 -2.4375 179.9058 177.2511 -0.4055 -140.2962 41.487 39.9909 -138.226 -148.9305 34.0906 -29.6329 153.3882 87.536 -89.4429 178.0914 -4.9459 -3.9503 173.0124 146.3801 29.8303 -94.3272 -31.4044 -147.9542 87.8883 -179.9996 5.2372 -1.8626 -176.6258 -0.8197 -179.9873 174.3503 -4.8173 39.3758 158.1263 -80.8817 -141.4462 -22.6957 98.2962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7447 LenP2D= 24915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.44D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00133 0.00186 0.00256 0.00309 0.00613 0.00840 0.01069 0.01243 0.01634 0.01863 0.02076 0.02402 0.02759 0.03243 0.03379 0.03583 0.04321 0.04823 0.04963 0.05225 0.05259 0.05326 0.05522 0.05592 0.05853 0.06649 0.07049 0.07063 0.07228 0.07356 0.08419 0.08887 0.09381 0.11214 0.13549 0.14749 0.15589 0.15787 0.15948 0.15992 0.16001 0.16010 0.16020 0.16032 0.16047 0.16070 0.16094 0.16233 0.16368 0.16577 0.19557 0.19923 0.22150 0.23774 0.24629 0.25016 0.25390 0.25470 0.27268 0.27814 0.28215 0.28401 0.30068 0.30523 0.31509 0.31622 0.31869 0.32910 0.33759 0.33942 0.34001 0.34054 0.34097 0.34104 0.34136 0.34164 0.34183 0.34214 0.34281 0.34351 0.34397 0.34430 0.34490 0.34689 0.35258 0.35514 0.36219 0.41535 0.58275 0.61323 0.82785 0.91110 RFO step: Lambda=-2.76824013D-08. 1 2 0.00103059 0.00000085 0.00000075 0.00000016 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 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 2.40109 2.39767 2.93629 2.93497 2.94899 2.94264 2.90242 2.09463 2.09165 2.63459 2.77596 2.87671 2.08622 2.09618 2.08689 2.08788 2.08992 2.08596 2.08892 2.09064 2.83527 2.86424 2.59388 2.08212 2.08202 2.08654 2.09241 2.82478 2.06764 2.87858 2.07941 2.09176 2.09192 1.92731 1.92828 1.87117 1.90282 1.93281 1.90130 1.97144 1.89687 1.90017 1.90213 1.92439 1.86570 2.13903 1.99003 2.15169 1.94511 1.95674 1.93099 1.88950 1.88023 1.85743 1.95308 1.94592 1.91726 1.87671 1.89078 1.87750 1.96933 1.93859 1.90796 1.88498 1.87570 1.88439 2.10920 2.17459 1.99786 2.10664 2.10635 2.06957 2.27667 2.02389 1.98201 1.90560 1.95320 1.94343 1.91882 1.86233 1.87819 2.09852 2.13903 2.04459 2.12947 2.12185 2.03186 1.92299 1.92843 1.92742 1.90867 1.90939 1.86601 0.85734 -1.25581 3.00118 -1.24912 2.92092 0.89472 2.96448 0.85134 -1.17487 -0.36015 2.85411 1.76145 -1.30747 -2.43007 0.78419 1.04423 -3.13626 -1.05664 -1.07679 1.02591 3.10553 3.09536 -1.08513 0.99449 3.03284 -1.13082 0.94678 -1.14669 0.97283 3.05043 0.94588 3.06540 -1.14018 -0.95647 -3.07762 1.13511 1.15369 -0.96747 -3.03792 -3.08677 1.07526 -0.99519 -0.04421 -3.12290 3.01797 -0.06072 -2.64594 0.45495 0.56892 -2.61337 -2.63979 0.53955 -0.48003 2.69931 1.52205 -1.58179 3.13358 -0.04576 -0.06490 3.03895 2.78286 0.65449 -1.44844 -0.29940 -2.42777 1.75248 3.12762 0.03661 0.02594 -3.06507 0.02888 -3.11596 3.12257 -0.02227 -0.00493 2.10612 -2.11622 3.13989 -1.03224 1.02860 0.00001 -0.00005 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00008 0.00008 -0.00003 -0.00001 0.00000 0.00002 -0.00005 0.00014 0.00006 0.00002 0.00002 -0.00001 0.00001 0.00003 -0.00001 0.00001 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00004 0.00002 0.00005 0.00001 0.00002 0.00002 -0.00003 0.00009 -0.00009 -0.00007 0.00012 -0.00001 0.00010 -0.00005 -0.00003 -0.00001 -0.00006 0.00005 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-0.00171 -0.00186 -0.00151 -0.00152 -0.00168 2.40112 2.39760 2.93625 2.93503 2.94903 2.94263 2.90233 2.09464 2.09166 2.63457 2.77603 2.87676 2.08625 2.09622 2.08688 2.08788 2.08993 2.08594 2.08893 2.09065 2.83524 2.86425 2.59386 2.08213 2.08202 2.08653 2.09243 2.82485 2.06765 2.87862 2.07940 2.09179 2.09192 1.92718 1.92830 1.87110 1.90278 1.93301 1.90134 1.97150 1.89679 1.90014 1.90219 1.92434 1.86572 2.13901 1.99010 2.15163 1.94542 1.95671 1.93114 1.88939 1.88006 1.85724 1.95305 1.94584 1.91723 1.87677 1.89083 1.87754 1.96941 1.93860 1.90791 1.88497 1.87567 1.88437 2.10919 2.17459 1.99785 2.10649 2.10636 2.06970 2.27686 2.02378 1.98192 1.90553 1.95322 1.94336 1.91890 1.86240 1.87816 2.09847 2.13908 2.04460 2.12952 2.12202 2.03164 1.92309 1.92820 1.92741 1.90873 1.90947 1.86600 0.85779 -1.25543 3.00158 -1.24855 2.92142 0.89524 2.96504 0.85183 -1.17435 -0.36100 2.85352 1.76052 -1.30815 -2.43086 0.78366 1.04361 -3.13688 -1.05728 -1.07723 1.02547 3.10507 3.09468 -1.08580 0.99379 3.03254 -1.13106 0.94649 -1.14709 0.97249 3.05005 0.94558 3.06516 -1.14047 -0.95568 -3.07690 1.13598 1.15446 -0.96676 -3.03705 -3.08595 1.07601 -0.99429 -0.04429 -3.12261 3.01761 -0.06070 -2.64612 0.45467 0.56900 -2.61340 -2.64171 0.53778 -0.48185 2.69764 1.51988 -1.58382 3.13523 -0.04425 -0.06358 3.04012 2.78296 0.65452 -1.44835 -0.29896 -2.42740 1.75292 3.12754 0.03634 0.02598 -3.06523 0.02829 -3.11674 3.12216 -0.02287 -0.00663 2.10441 -2.11808 3.13838 -1.03377 1.02693 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000008 0.005439 0.001031 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.151637e-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 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 14 15 15 15 10 14 4 5 7 8 6 16 17 9 11 10 18 19 20 21 22 23 24 25 10 12 13 26 27 28 29 14 30 15 31 32 33 1.2706 1.2688 1.5538 1.5531 1.5605 1.5572 1.5359 1.1084 1.1069 1.3942 1.469 1.5223 1.104 1.1093 1.1043 1.1049 1.1059 1.1038 1.1054 1.1063 1.5004 1.5157 1.3726 1.1018 1.1018 1.1041 1.1073 1.4948 1.0941 1.5233 1.1004 1.1069 1.107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 7 3 3 3 6 6 16 3 3 9 4 4 4 10 10 18 3 3 3 20 20 21 3 3 3 23 23 24 5 5 10 1 1 6 5 5 13 9 9 9 27 27 28 11 11 14 2 2 13 14 14 14 31 31 32 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 5 7 8 7 8 8 6 16 17 16 17 17 9 11 11 10 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 10 12 12 6 9 9 13 26 26 27 28 29 28 29 29 14 30 30 13 15 15 31 32 33 32 33 33 110.4268 110.4821 107.2104 109.0233 110.742 108.9366 112.9551 108.6824 108.8717 108.9839 110.2593 106.8967 122.5576 114.0202 123.2828 111.4467 112.1129 110.6378 108.2604 107.7291 106.4227 111.9031 111.4933 109.8509 107.5274 108.3339 107.573 112.8344 111.0729 109.3179 108.0014 107.4697 107.9677 120.8481 124.5948 114.4691 120.7015 120.6849 118.5777 130.4434 115.9605 113.5607 109.183 111.9101 111.3505 109.9401 106.7038 107.6121 120.2363 122.5576 117.1461 122.0097 121.5732 116.4168 110.1789 110.4909 110.4328 109.3586 109.4001 106.9144 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 7 7 7 8 8 8 4 4 7 7 8 8 4 4 4 5 5 5 8 8 8 4 4 4 5 5 5 7 7 7 3 3 3 16 16 16 17 17 17 3 3 11 11 3 3 9 9 4 4 18 18 19 19 5 5 12 12 5 5 5 10 10 10 5 5 26 26 11 11 30 30 2 2 2 13 13 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 6 16 17 6 16 17 6 16 17 9 11 9 11 9 11 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 10 18 19 10 18 19 10 18 19 10 12 10 12 13 26 13 26 1 9 1 9 1 9 1 6 1 6 27 28 29 27 28 29 14 30 14 30 2 15 2 15 31 32 33 31 32 49.1218 -71.9523 171.9547 -71.5694 167.3565 51.2636 169.8522 48.7781 -67.3148 -20.6349 163.5287 100.9239 -74.9126 -139.2327 44.9308 59.8298 -179.6945 -60.5413 -61.6953 58.7804 177.9336 177.3509 -62.1734 56.9798 173.7691 -64.7913 54.2465 -65.7004 55.7392 174.777 54.195 175.6346 -65.3277 -54.8016 -176.3347 65.0369 66.1013 -55.4318 -174.0601 -176.8588 61.6081 -57.0202 -2.5331 -178.9288 172.917 -3.4787 -151.6012 26.0669 32.5966 -149.7353 -151.249 30.9138 -27.5039 154.659 87.2072 -90.6299 179.5407 -2.6218 -3.7187 174.1188 159.4462 37.4998 -82.9896 -17.1543 -139.1007 100.4098 179.1993 2.0973 1.4865 -175.6154 1.6549 -178.5312 178.91 -1.2761 -0.2824 120.6717 -121.2505 179.9027 -59.1432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:15,12,7,8,13,11,6,4,14,9,5,10,3,2,1/E:(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:33O1O1CCC3CCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s3;s5;s1s6s9;s5;s9;s11;s2s13;s14;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.453462 0.000000 4.182623 5.105110 0.000000 3.571044 6.528579 1.546576 0.000000 3.586997 4.260146 1.543198 2.536643 0.000000 2.375451 7.164230 2.544804 1.513100 2.915052 0.000000 4.920055 5.440044 1.543972 2.529353 2.521600 3.133222 0.000000 5.484036 4.932707 1.549577 2.469780 2.575324 3.846358 2.509532 0.000000 2.381865 5.103795 2.553115 2.878283 1.354513 2.595067 3.453061 3.748417 0.000000 1.231627 6.568434 2.952002 2.476930 2.474668 1.504815 3.747315 4.286651 1.505132 0.000000 4.829897 2.806210 2.530085 3.837066 1.453959 4.363121 3.198497 2.936984 2.450291 3.829407 0.000000 2.751241 5.106790 3.986028 4.361745 2.561091 3.910821 4.786024 5.041084 1.507900 2.517434 3.018024 0.000000 5.251952 2.382921 3.685153 4.810533 2.438715 5.263350 4.517366 3.890167 2.975569 4.451654 1.328969 2.956920 0.000000 6.697354 1.228999 4.888760 6.154650 3.802541 6.692929 5.512988 4.833257 4.425729 5.917267 2.439488 4.238160 1.489508 0.000000 7.433776 2.384528 6.174940 7.299859 4.989957 7.768636 6.938010 6.077226 5.361780 6.825755 3.773927 4.844431 2.551865 1.506192 0.000000 3.687818 6.678256 2.176249 1.099513 2.867672 2.133418 3.473688 2.607276 3.093818 2.740292 4.071394 4.443815 4.807944 6.167136 7.158362 0.000000 4.436186 7.260417 2.188663 1.097479 3.491230 2.142168 2.704460 2.753474 3.940913 3.425929 4.687153 5.434546 5.742322 7.009277 8.213831 1.757895 0.000000 2.527698 8.163018 3.482960 2.137890 3.907447 1.095925 4.111610 4.597641 3.453936 2.123153 5.359260 4.626712 6.169440 7.627673 8.622155 2.411161 2.469504 0.000000 2.871239 7.398135 2.863102 2.177060 3.307993 1.094201 2.874175 4.281929 3.079684 2.126965 4.670114 4.330281 5.703128 7.059871 8.232474 3.064230 2.496439 1.771252 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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0.21592 0.50799 0.23740 0.51395 0.26051 0.50711 0.24142 -0.1217 1.3594 -1.3533 1.9220 -100.1317 -95.6199 -89.0250 -20.5615 -6.5556 -0.6196 -5.2062 -0.6944 5.9006 -20.5615 -6.5556 -0.6196 -12.2686 13.5468 1.5044 21.5902 -5.0876 -25.4847 -3.5093 -6.1246 1.9188 -2.5101 -3443.5628 -1404.7715 -339.2245 -192.7946 -80.8232 -27.8065 -6.2092 14.1864 -2.3407 -884.1365 -602.8088 -282.1945 -26.4515 2.2810 22.9711 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:15,12,7,8,13,11,6,4,14,9,5,10,3,2,1/E:(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:33O1O1CCC3CCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s3;s5;s1s6s9;s5;s9;s11;s2s13;s14;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.674481 0.000000 4.270215 5.051789 0.000000 3.666438 6.534395 1.553818 0.000000 3.666444 4.320384 1.553119 2.551674 0.000000 2.430409 7.216536 2.575819 1.535895 2.947315 0.000000 4.989487 5.227864 1.560537 2.558626 2.535247 3.180244 0.000000 5.587240 4.819054 1.557176 2.504189 2.559304 3.896785 2.537177 0.000000 2.410648 5.289334 2.585802 2.897661 1.394162 2.598756 3.481663 3.774091 0.000000 1.270604 6.715161 2.999923 2.527072 2.517920 1.522287 3.786527 4.345507 1.500362 0.000000 4.926528 2.860859 2.535244 3.862903 1.468972 4.404527 3.165529 2.908304 2.519787 3.889140 0.000000 2.792492 5.362485 4.010958 4.395145 2.576925 3.939300 4.798623 5.047689 1.515693 2.536193 3.061842 0.000000 5.511243 2.419696 3.828916 5.027433 2.580302 5.472825 4.533695 4.011141 3.187544 4.676840 1.372622 3.101366 0.000000 6.975060 1.268792 4.945519 6.292914 3.909060 6.850494 5.414393 4.853566 4.645090 6.132510 2.486966 4.475907 1.494810 0.000000 7.810998 2.440103 6.308610 7.549824 5.144618 8.026922 6.888465 6.188253 5.638669 7.132303 3.834430 5.125948 2.565327 1.523276 0.000000 3.816876 6.748038 2.178613 1.108432 2.877676 2.166842 3.501702 2.621387 3.120943 2.814326 4.106629 4.489644 5.082597 6.377935 7.508949 0.000000 4.545417 7.187271 2.179918 1.106852 3.500801 2.182068 2.712766 2.781528 3.965288 3.486157 4.692733 5.473291 5.930630 7.095196 8.418327 1.779584 0.000000 2.568227 8.261387 3.543246 2.203249 3.960617 1.103981 4.175254 4.694752 3.466817 2.142266 5.428337 4.663961 6.432404 7.844899 8.963016 2.504742 2.562288 0.000000 2.914021 7.372952 2.878621 2.188693 3.335598 1.109252 2.896620 4.318932 3.086722 2.139208 4.688776 4.359850 5.845161 7.136380 8.389221 3.094021 2.513765 1.772471 0.000000 4.496411 5.791718 2.222740 2.828559 2.814815 2.877432 1.104332 3.517672 3.360399 3.430189 3.616949 4.592935 4.922779 5.889125 7.311725 3.878544 3.045728 3.862383 2.271519 0.000000 5.706469 4.403130 2.217980 3.530390 2.785094 4.165542 1.104860 2.813704 3.894849 4.520944 2.870305 5.003533 4.160804 4.781080 6.291627 4.359001 3.746017 5.206512 3.877461 1.781904 0.000000 5.718548 5.999050 2.197837 2.803722 3.500808 3.601019 1.105939 2.746307 4.438725 4.532306 4.130613 5.827410 5.497499 6.300939 7.795388 3.741735 2.499734 4.427364 3.265836 1.791925 1.783719 0.000000 6.320327 3.968113 2.230999 3.495642 2.890974 4.775338 2.768875 1.103843 4.253409 5.074666 2.679386 5.356748 3.685674 4.219278 5.603149 3.690321 3.763733 5.663543 5.068642 3.815373 2.593956 3.035475 0.000000 5.572525 5.023502 2.210102 2.791422 2.785714 4.159094 3.512244 1.105411 3.817022 4.420981 3.115467 4.961986 3.941471 4.845511 6.004901 2.449247 3.230111 4.831755 4.813941 4.390237 3.811080 3.789130 1.787341 0.000000 6.173454 5.733810 2.188271 2.675883 3.512350 4.171824 2.808045 1.106318 4.635919 4.943743 3.973921 6.004891 5.108630 5.887003 7.235313 2.833535 2.494167 4.826019 4.519841 3.806359 3.222463 2.561617 1.782028 1.788960 0.000000 5.771775 2.424372 2.672742 4.191760 2.188353 4.902484 2.872771 2.781095 3.422391 4.654941 1.101810 4.082372 2.075362 2.581341 4.089281 4.573030 4.818237 5.963444 5.027227 3.495697 2.250651 3.723109 2.200398 3.266383 3.726873 0.000000 2.300278 6.373961 4.712440 4.843183 3.429488 4.043723 5.383529 5.901097 2.146771 2.545175 4.085512 1.101758 4.175614 5.503247 6.079543 4.983615 5.885762 4.605527 4.380397 4.978149 5.691800 6.379457 6.297527 5.848702 6.781499 5.054371 0.000000 3.742318 4.664517 4.322107 5.018851 2.809895 4.674257 4.875000 5.293018 2.182991 3.395185 2.805843 1.104150 2.631127 3.804645 4.427986 5.231693 6.052170 5.517045 4.920322 4.678262 4.841100 5.964494 5.382392 5.320384 6.304314 3.721411 1.806312 0.000000 3.304070 5.507855 4.494477 4.814379 3.072112 4.529317 5.517704 5.278095 2.178385 3.144882 3.396762 1.107257 3.115528 4.459720 4.869457 4.654342 5.920373 5.140487 5.139849 5.465215 5.716152 6.505460 5.596498 4.960959 6.267301 4.490455 1.772333 1.784656 0.000000 5.176331 3.363136 4.323985 5.271449 2.921156 5.553968 5.225600 4.600967 3.087917 4.536961 2.167415 2.616430 1.094149 2.219029 2.700253 5.173025 6.272662 6.409595 6.052121 5.511632 5.018338 6.210663 4.471053 4.328252 5.704960 3.081671 3.660870 2.294330 2.308676 0.000000 8.850340 2.567635 7.092588 8.415338 6.036020 8.960498 7.544271 6.859409 6.633509 8.132881 4.644232 6.169506 3.495477 2.165087 1.100375 8.411223 9.222900 9.926784 9.268436 8.010907 6.833286 8.398125 6.143772 6.735711 7.854138 4.685367 7.112745 5.411567 5.960628 3.775401 0.000000 7.575067 3.165154 6.659000 7.825787 5.333529 8.096384 7.206165 6.774026 5.578963 7.046192 4.149444 4.797934 2.842208 2.173964 1.106914 7.822088 8.761526 9.013153 8.424322 7.473725 6.654768 8.192131 6.286766 6.612153 7.855641 4.555902 5.628270 4.005421 4.557842 2.718018 1.800995 0.000000 7.854379 3.167625 6.451451 7.568173 5.313385 8.111900 7.249499 6.197804 5.757674 7.207003 4.134332 5.254415 2.839813 2.173288 1.106994 7.365004 8.455675 8.971608 8.609174 7.736428 6.769084 8.120689 5.708642 5.821000 7.236159 4.523559 6.225022 4.751756 4.779579 2.700387 1.801522 1.778682 0.000000 0.9196732 0.3594100 0.2798610 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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7412 LenP2D= 24734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.70D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -655.336234601790 -655.469490181903 -0.133255580113 -655.576077883560 -0.106587701657 -653.747289532636 1.828788350924 -655.341656033198 -1.594366500562 -654.430466246833 0.911189786365 -655.678497516847 -1.248031270014 -655.717628213190 -0.039130696343 -655.722653488367 -0.005025275177 -655.722974023015 -0.000320534648 -655.723068802675 -0.000094779660 -655.723072374687 -0.000003572012 -655.723271544056 -0.000199169369 -655.723271764752 -0.000000220696 -655.723271753566 0.000000011186 -655.723271973699 -0.000000220133 -655.723271992566 -0.000000018868 -655.723271994108 -0.000000001542 -655.723271994238 -0.000000000130 -655.723271994266 -0.000000000028 -655.723271994253 0.000000000013 -655.723271994 21 6.533066973975e+02 -3.528629003423e+03 1.218882846874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626652. IVT= 125008 IEndB= 125008 NGot= 4160749568 MDV= 4009392425 LenX= 4009392425 LenY= 4009357388 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.78882709e-02 5.34839311e-01 -5.32426233e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019532710 -0.049706355 -0.002257827 0.016657242 0.042898135 0.031291643 -0.009058323 0.006574015 -0.005619127 0.002109338 0.003002607 0.001797887 0.003346172 0.027836519 -0.005683188 -0.002402844 0.000725652 -0.008008428 0.000885051 -0.001072875 0.005124561 0.007176543 -0.003662073 0.002097981 -0.022403683 -0.023399991 -0.000128411 0.018383044 0.030701983 0.005904916 -0.031403048 0.009904850 0.012376466 -0.000730242 -0.002337738 0.010817058 0.040655600 -0.008265296 -0.012309653 -0.014746668 -0.031863450 -0.023251476 -0.000781923 -0.008932064 0.004311512 0.002527162 -0.001139246 -0.005421420 -0.000534688 0.007347270 0.000499065 -0.006385032 -0.004380016 0.001489166 -0.002274362 0.002476814 0.007536024 -0.002585577 -0.003811569 0.004016536 0.005840498 0.001673714 0.002314351 -0.003452016 0.004934993 -0.002272056 0.006161192 0.001793227 0.001920918 0.001375009 -0.002670203 -0.005176562 -0.005676974 0.003075047 0.000492810 0.008651632 0.007123085 0.002108984 -0.009231769 -0.002291903 -0.003452156 0.009103921 0.004918322 -0.002102259 0.003091346 -0.004703522 -0.004506628 -0.004944209 -0.004581481 -0.003034901 0.007392489 0.001880762 0.000802021 -0.001942782 -0.005760341 -0.004934344 0.004730611 0.001711126 -0.006743462 0.049706355 0.012589683 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -655.739828802959 -655.739849952764 -0.000021149806 -655.739849876852 0.000000075912 -655.739850023801 -0.000000146949 -655.739850083511 -0.000000059710 -655.739850087461 -0.000000003950 -655.739850087973 -0.000000000511 -655.739850088010 -0.000000000038 -655.739850088018 -0.000000000007 -655.739850088 9 6.523731753505e+02 -3.498167843586e+03 1.204186777321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626652. IVT= 125008 IEndB= 125008 NGot= 4160749568 MDV= 4009392425 LenX= 4009392425 LenY= 4009357388 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= 17391 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 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 -18.756023 -18.752647 -9.994019 -9.986199 -9.942555 -9.936816 -9.933743 -9.933431 -9.924583 -9.908059 -9.907373 -9.903819 -9.898197 -9.894922 -9.892630 -0.948788 -0.945458 -0.793360 -0.740267 -0.716804 -0.699419 -0.676564 -0.637777 -0.630213 -0.598661 -0.583358 -0.531076 -0.515170 -0.482807 -0.450722 -0.437596 -0.430793 -0.419256 -0.408472 -0.399977 -0.395321 -0.383588 -0.375688 -0.371653 -0.367629 -0.361445 -0.355270 -0.350751 -0.342419 -0.337959 -0.331407 -0.324685 -0.322548 -0.316244 -0.300125 -0.293772 -0.283557 -0.270295 -0.223793 -0.206481 -0.200278 -0.126682 -0.069624 -0.003159 0.022218 0.063175 0.086779 0.089365 0.093819 0.100456 0.108830 0.113307 0.118612 0.124580 0.130651 0.134385 0.140570 0.146930 0.152665 0.154859 0.163748 0.166553 0.172392 0.176592 0.181585 0.183389 0.188545 0.198293 0.204702 0.213570 0.220740 0.231738 0.237038 0.241439 0.246650 0.255451 0.261919 0.264686 0.271481 0.282737 0.288779 0.302309 0.315030 0.315623 0.332900 0.337900 0.349070 0.350227 0.358185 0.365769 0.372816 0.378542 0.382414 0.397365 0.410000 0.415584 0.426441 0.437613 0.442165 0.453493 0.465413 0.476381 0.486158 0.507997 0.517344 0.521395 0.530074 0.553569 0.555615 0.569711 0.592359 0.597934 0.618869 0.643211 0.669909 0.679461 0.743267 0.757125 0.772505 0.788373 0.812525 0.823334 0.845544 0.870099 0.876178 0.891743 0.917248 0.924666 0.940640 0.951692 0.966275 0.981891 1.024909 1.042865 1.048101 1.072203 1.083742 1.095935 1.113272 1.122837 1.134516 1.151912 1.152945 1.178715 1.184200 1.209255 1.242549 1.262532 1.289911 1.298132 1.333687 1.393838 1.410240 1.421527 1.643766 1.686881 22.338118 22.457039 22.532781 22.566478 22.593955 22.615888 22.616302 22.627120 22.639599 22.667669 22.693513 22.734383 22.760009 41.529203 41.553729 29.117468 29.117064 15.957380 15.955787 15.954577 15.959630 15.954447 15.953225 15.953599 15.957046 15.955109 15.954716 15.956302 15.956191 15.955235 2.621662 2.610037 1.425074 1.499320 1.570296 1.504612 1.465961 1.439668 1.333810 1.558089 1.435681 1.479022 1.416950 1.469873 1.204948 1.224079 1.395438 1.140521 1.343825 1.054393 1.068483 1.035201 1.683578 1.362471 1.108270 1.309990 1.203948 1.236149 1.382397 1.560845 1.381531 1.422464 1.299372 1.413727 1.433218 1.448854 1.438664 1.426854 1.473180 2.316641 2.329714 1.714970 1.898993 1.816073 1.569636 1.050956 1.183069 1.129534 1.169498 1.114278 1.274314 1.145211 1.274484 1.227374 1.179296 1.194000 1.061174 1.082665 0.999593 1.246234 1.005330 1.142028 1.103533 1.213258 1.209995 1.263559 1.389967 1.489327 1.148963 1.444628 1.885954 1.361812 1.263157 1.219567 1.654397 1.304696 1.507707 1.372439 1.474728 1.375837 1.659206 1.881341 1.742116 1.576787 1.677667 1.822803 2.210424 1.600736 1.679138 1.879057 1.883861 2.198999 1.484680 2.064660 2.105222 2.233106 2.383193 2.161452 1.855234 2.059598 2.203044 2.251515 1.992196 2.219319 2.753787 2.241902 2.658802 2.131768 1.826001 2.171451 2.565644 1.893557 1.909278 2.127412 2.374731 2.116631 2.455671 2.529991 2.186699 2.548165 2.528937 2.488579 2.439650 2.755545 3.072684 2.796538 3.016615 2.950052 2.923600 3.100967 2.986418 3.076702 2.870723 2.554687 2.759384 2.638273 2.707405 2.695459 2.707951 2.781811 2.755957 2.667499 2.682459 2.724098 2.728109 2.985832 2.555554 2.728207 2.713673 2.797544 2.938203 2.915364 3.066998 2.836434 5.070988 5.188486 57.414972 57.414535 57.406433 57.404130 57.403938 57.389474 57.396229 57.396985 57.389807 57.386497 57.392279 57.401389 57.393490 105.845699 105.843441 6.523731753505D+02 PT3124S Tue May 2 13:25:50 2017 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 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.190319 -0.198212 0.199788 -0.477571 0.338159 -0.549093 -0.757385 -0.749863 0.034308 0.066343 -0.286762 -0.829528 -0.308612 0.146351 -0.779116 0.220493 0.220236 0.250116 0.249876 0.234214 0.223969 0.227774 0.231155 0.225908 0.221821 0.283521 0.274765 0.247052 0.235792 0.263200 0.254610 0.225544 0.251468 0.00000 -9.93682 -9.93374 -9.93343 -9.92458 -9.90806 -9.90737 -9.90382 -9.89820 -9.89492 -9.89263 -0.94879 -0.94546 -0.79336 -0.74027 -0.71680 -0.69942 -0.67656 -0.63778 -0.63021 -0.59866 -0.58336 -0.53108 -0.51517 -0.48281 -0.45072 -0.43760 -0.43079 -0.41926 -0.40847 -0.39998 -0.39532 -0.38359 -0.37569 -0.37165 -0.36763 -0.36144 -0.35527 -0.35075 -0.34242 -0.33796 -0.33141 -0.32469 -0.32255 -0.31624 -0.30012 -0.29377 -0.28356 -0.27030 -0.22379 -0.20648 -0.20028 -0.12668 -0.06962 -0.00316 0.02222 0.06318 0.08678 0.08936 0.09382 0.10046 0.10883 0.11331 0.11861 0.12458 0.13065 0.13438 0.14057 0.14693 0.15267 0.15486 0.16375 0.16655 0.17239 0.17659 0.18159 0.18339 0.18855 0.19829 0.20470 0.21357 0.22074 0.23174 0.23704 0.24144 0.24665 0.25545 0.26192 0.26469 0.27148 0.28274 0.28878 0.30231 0.31503 0.31562 0.33290 0.33790 0.34907 0.35023 0.35819 0.36577 0.37282 0.37854 0.38241 0.39736 0.41000 0.41558 0.42644 0.43761 0.44216 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0.57397 0.92326 0.91644 0.75153 0.00489 0.14137 0.18335 1.17416 0.81428 0.72004 0.74669 0.93354 0.88904 0.91819 0.23237 0.18148 0.22498 1.17442 0.81392 0.75458 0.56675 0.90244 0.89966 0.79966 0.01844 0.14069 0.24051 1.17466 0.81392 0.79239 0.34991 0.92721 0.81509 0.70664 0.07082 0.04102 0.13439 1.17420 0.81427 0.72712 0.72076 0.90841 0.91140 0.91593 0.20365 0.20351 0.20682 0.51292 0.27026 0.51360 0.27513 0.50846 0.23897 0.50732 0.25646 0.51227 0.25804 0.51167 0.26103 0.51015 0.26866 0.51175 0.26015 0.51028 0.26655 0.51019 0.27286 0.50867 0.23834 0.50434 0.21474 0.50809 0.25125 0.50738 0.26393 0.51577 0.23408 0.50601 0.23713 0.50380 0.25931 0.50393 0.25854 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 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.222474 -0.231997 0.168292 -0.452328 0.345915 -0.540176 -0.734098 -0.727974 0.073401 0.073238 -0.241807 -0.834769 -0.311068 0.173953 -0.786077 0.216822 0.211268 0.252570 0.236224 0.229689 0.227302 0.221194 0.228105 0.223172 0.216948 0.252987 0.280914 0.240651 0.228691 0.250148 0.256859 0.236885 0.237539 0.00000 7.48657042e-02 4.10658649e-01 -5.38656047e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1903 1.0438 -1.3691 1.7321 -99.4771 -96.2727 -90.3066 -22.8689 -5.8276 -0.2507 -4.1250 -0.9206 5.0455 -22.8689 -5.8276 -0.2507 11.7052 10.7916 4.1592 23.0868 -6.5028 -21.2356 -2.6301 -6.3882 0.6098 -3.4068 -3581.6821 -1427.6050 -321.1279 -262.1341 -69.4551 -78.9032 -5.0304 8.8210 -1.3805 -941.5430 -642.7184 -287.8425 -18.2713 0.3971 5.7180 0 -655.7398501 6.286E-9 1.516E-5 -3.0668102,-0.6844236,3.7512338,-17.0024815,-4.3326528,-0.1864082 C01 [X(C13H18O2)] 0.0748657 0.4106586 -0.538656 @ -0.000015013 -0.000007597 0.000021683 -0.000012421 -0.000040289 -0.000024441 0.000006994 0.000011251 -0.000000589 -0.000014161 -0.000018134 0.000017925 -0.000022278 0.000014654 -0.000012955 0.000039977 0.000035679 -0.000032565 -0.000002654 0.000006821 0.000014379 0.000000806 0.000005264 -0.000001362 -0.000015015 -0.000008892 -0.000015230 0.000035837 0.000010351 0.000023884 0.000014263 -0.000054384 0.000004727 0.000009533 -0.000013877 0.000021485 -0.000004329 0.000009313 -0.000013630 0.000013804 0.000064105 0.000020871 0.000002438 -0.000024935 0.000000564 0.000001923 0.000002021 -0.000000331 -0.000000210 0.000001264 0.000002526 -0.000004039 0.000000651 0.000004778 -0.000015723 -0.000009362 0.000013482 0.000000778 0.000003084 -0.000004318 0.000000972 0.000000703 -0.000007334 0.000003820 0.000002297 -0.000005491 -0.000004461 -0.000003877 -0.000004886 -0.000002354 -0.000001384 -0.000003109 0.000000006 -0.000000044 -0.000004919 0.000005949 0.000002577 0.000007062 -0.000009117 0.000006070 -0.000000012 -0.000004278 0.000001313 -0.000005789 0.000001191 0.000005727 -0.000002334 -0.000002896 -0.000003194 -0.000000737 0.000000049 -0.000002814 -0.000013192 -0.000006765 0.000002226 0.000004297 -0.000002626 0.000003410 -0.000004439 188.13789999999995 AuxInfo=1/0/N:15,12,7,8,13,11,6,4,14,9,5,10,3,2,1/E:(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:33O1O1CCC3CCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s3;s5;s1s6s9;s5;s9;s11;s2s13;s14;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000033736 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:15,12,7,8,13,11,6,4,14,9,5,10,3,2,1/E:(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:33O1O1CCC3CCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s3;s5;s1s6s9;s5;s9;s11;s2s13;s14;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10851.inp" -scrdir="/scratch/" chk=000033736-Freq.chk nprocshared=8 mem=31GB #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 000033736 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000063 0.000018 0.029448 0.009682 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.092525e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 985.8680657250 186 432 186 56 56 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 33 33 33 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 0 188.13789999999995 AuxInfo=1/0/N:15,12,7,8,13,11,6,4,14,9,5,10,3,2,1/E:(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:33O1O1CCC3CCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s3;s5;s1s6s9;s5;s9;s11;s2s13;s14;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.674481 0.000000 4.270215 5.051789 0.000000 3.666438 6.534394 1.553818 0.000000 3.666444 4.320383 1.553120 2.551674 0.000000 2.430409 7.216536 2.575819 1.535895 2.947316 0.000000 4.989486 5.227863 1.560537 2.558626 2.535247 3.180243 0.000000 5.587240 4.819053 1.557176 2.504189 2.559305 3.896786 2.537177 0.000000 2.410648 5.289333 2.585802 2.897661 1.394162 2.598756 3.481662 3.774091 0.000000 1.270604 6.715161 2.999923 2.527072 2.517919 1.522287 3.786526 4.345507 1.500362 0.000000 4.926528 2.860859 2.535244 3.862903 1.468972 4.404527 3.165528 2.908304 2.519786 3.889140 0.000000 2.792492 5.362484 4.010958 4.395146 2.576924 3.939300 4.798623 5.047689 1.515692 2.536193 3.061842 0.000000 5.511243 2.419695 3.828916 5.027433 2.580303 5.472825 4.533695 4.011141 3.187544 4.676840 1.372622 3.101366 0.000000 6.975060 1.268792 4.945519 6.292914 3.909060 6.850494 5.414393 4.853566 4.645090 6.132510 2.486965 4.475907 1.494810 0.000000 7.810998 2.440103 6.308610 7.549824 5.144617 8.026922 6.888464 6.188252 5.638669 7.132303 3.834430 5.125948 2.565326 1.523276 0.000000 3.816875 6.748037 2.178612 1.108432 2.877676 2.166842 3.501702 2.621388 3.120943 2.814326 4.106629 4.489644 5.082597 6.377935 7.508948 0.000000 4.545416 7.187271 2.179918 1.106852 3.500801 2.182068 2.712767 2.781529 3.965289 3.486157 4.692733 5.473291 5.930631 7.095196 8.418327 1.779584 0.000000 2.568227 8.261387 3.543246 2.203250 3.960618 1.103982 4.175254 4.694752 3.466818 2.142266 5.428337 4.663961 6.432405 7.844899 8.963016 2.504742 2.562288 0.000000 2.914021 7.372951 2.878621 2.188693 3.335598 1.109252 2.896620 4.318932 3.086722 2.139209 4.688776 4.359850 5.845162 7.136380 8.389221 3.094021 2.513764 1.772472 0.000000 4.496410 5.791718 2.222740 2.828559 2.814815 2.877432 1.104332 3.517672 3.360398 3.430188 3.616949 4.592935 4.922779 5.889125 7.311725 3.878544 3.045728 3.862383 2.271518 0.000000 5.706469 4.403129 2.217981 3.530390 2.785094 4.165542 1.104860 2.813704 3.894849 4.520944 2.870305 5.003533 4.160804 4.781079 6.291626 4.359001 3.746018 5.206513 3.877461 1.781904 0.000000 5.718548 5.999050 2.197837 2.803722 3.500808 3.601019 1.105939 2.746307 4.438725 4.532306 4.130613 5.827409 5.497500 6.300939 7.795387 3.741736 2.499733 4.427364 3.265836 1.791925 1.783720 0.000000 6.320327 3.968113 2.230999 3.495642 2.890975 4.775338 2.768874 1.103843 4.253409 5.074666 2.679387 5.356748 3.685674 4.219278 5.603149 3.690321 3.763733 5.663543 5.068642 3.815373 2.593956 3.035475 0.000000 5.572524 5.023502 2.210102 2.791422 2.785714 4.159094 3.512245 1.105412 3.817023 4.420981 3.115468 4.961987 3.941472 4.845511 6.004901 2.449247 3.230112 4.831755 4.813942 4.390237 3.811081 3.789130 1.787341 0.000000 6.173454 5.733810 2.188271 2.675883 3.512351 4.171824 2.808045 1.106319 4.635919 4.943743 3.973922 6.004891 5.108631 5.887003 7.235313 2.833535 2.494168 4.826019 4.519841 3.806359 3.222464 2.561617 1.782028 1.788960 0.000000 5.771775 2.424371 2.672743 4.191760 2.188353 4.902484 2.872771 2.781095 3.422391 4.654941 1.101810 4.082371 2.075361 2.581340 4.089280 4.573030 4.818237 5.963444 5.027227 3.495698 2.250651 3.723109 2.200399 3.266383 3.726874 0.000000 2.300278 6.373960 4.712440 4.843183 3.429487 4.043722 5.383528 5.901096 2.146770 2.545175 4.085512 1.101758 4.175614 5.503247 6.079542 4.983614 5.885762 4.605528 4.380397 4.978149 5.691800 6.379457 6.297527 5.848702 6.781498 5.054370 0.000000 3.742318 4.664516 4.322107 5.018851 2.809894 4.674257 4.874999 5.293018 2.182990 3.395185 2.805843 1.104150 2.631127 3.804645 4.427986 5.231692 6.052170 5.517045 4.920322 4.678261 4.841099 5.964494 5.382392 5.320384 6.304314 3.721410 1.806312 0.000000 3.304070 5.507855 4.494478 4.814379 3.072112 4.529318 5.517704 5.278096 2.178385 3.144882 3.396763 1.107257 3.115529 4.459721 4.869456 4.654342 5.920373 5.140488 5.139849 5.465216 5.716152 6.505461 5.596498 4.960960 6.267302 4.490455 1.772332 1.784656 0.000000 5.176331 3.363136 4.323985 5.271449 2.921155 5.553968 5.225600 4.600966 3.087917 4.536960 2.167415 2.616429 1.094150 2.219030 2.700253 5.173025 6.272662 6.409595 6.052121 5.511632 5.018337 6.210663 4.471053 4.328253 5.704961 3.081670 3.660870 2.294330 2.308676 0.000000 8.850340 2.567636 7.092589 8.415338 6.036020 8.960499 7.544271 6.859408 6.633509 8.132880 4.644232 6.169506 3.495476 2.165087 1.100375 8.411223 9.222901 9.926784 9.268436 8.010907 6.833286 8.398125 6.143772 6.735711 7.854138 4.685367 7.112745 5.411567 5.960628 3.775401 0.000000 7.575067 3.165154 6.659000 7.825787 5.333529 8.096384 7.206164 6.774025 5.578962 7.046191 4.149444 4.797934 2.842208 2.173964 1.106914 7.822088 8.761526 9.013153 8.424322 7.473724 6.654768 8.192131 6.286765 6.612153 7.855641 4.555901 5.628269 4.005421 4.557842 2.718018 1.800995 0.000000 7.854379 3.167626 6.451451 7.568174 5.313385 8.111901 7.249499 6.197804 5.757674 7.207003 4.134332 5.254416 2.839813 2.173289 1.106995 7.365005 8.455676 8.971608 8.609175 7.736429 6.769084 8.120690 5.708643 5.821001 7.236160 4.523560 6.225022 4.751757 4.779579 2.700387 1.801522 1.778682 0.000000 C13H18O2 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 0 188.13789999999995 AuxInfo=1/0/N:15,12,7,8,13,11,6,4,14,9,5,10,3,2,1/E:(3,4)/CRV:5.3,6.3,9.3,10.3,11.3,12.3,14.1,15.1/rA:33O1O1CCC3CCCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s3;s5;s1s6s9;s5;s9;s11;s2s13;s14;s4;s4;s6;s6;s7;s7;s7;s8;s8;s8;s11;s12;s12;s12;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9196733 0.3594101 0.2798610 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= 8001 NPrTT= 40272 LenC2= 7412 LenP2D= 24734. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 9.70D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 183 183 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -655.369193089974 -655.487233117525 -0.118040027551 -655.541805270900 -0.054572153375 -653.628539038429 1.913266232471 -653.544716465738 0.083822572691 -653.544739807064 -0.000023341325 -652.427700591969 1.117039215095 -653.373182011175 -0.945481419206 -639.878366173302 13.494815837873 -653.164161470591 -13.285795297290 -655.568021604972 -2.403860134380 -655.504833087330 0.063188517641 -655.348757611166 0.156075476164 -655.725986922128 -0.377229310962 -655.738616431716 -0.012629509587 -655.739422124521 -0.000805692805 -655.739840570376 -0.000418445855 -655.739847995846 -0.000007425470 -655.739848488540 -0.000000492694 -655.739848652445 -0.000000163906 -655.739848665047 -0.000000012602 -655.739848667185 -0.000000002138 -655.739848667255 -0.000000000070 -655.739848667261 -0.000000000007 -655.739848667 24 6.523731769022e+02 -3.498167906736e+03 1.204186815441e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626964. IVT= 125320 IEndB= 125320 NGot= 4160749568 MDV= 4009392113 LenX= 4009392113 LenY= 4009357076 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 4160749048 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511306. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.28D-15 1.00D-09 XBig12= 7.23D+02 2.34D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.28D-15 1.00D-09 XBig12= 2.10D+02 3.22D+00. 99 vectors produced by pass 2 Test12= 7.28D-15 1.00D-09 XBig12= 4.89D-01 6.05D-02. 99 vectors produced by pass 3 Test12= 7.28D-15 1.00D-09 XBig12= 2.29D-04 1.22D-03. 53 vectors produced by pass 4 Test12= 7.28D-15 1.00D-09 XBig12= 1.23D-08 8.80D-06. 4 vectors produced by pass 5 Test12= 7.28D-15 1.00D-09 XBig12= 1.08D-12 1.38D-07. 1 vectors produced by pass 6 Test12= 7.28D-15 1.00D-09 XBig12= 6.30D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 454 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.005 13.617 157.763 2.092 -5.580 99.408 432.642 94.878 324.404 -1.117 -23.739 168.941 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1474.500S Tue May 2 13:29:08 2017 -18.75602 -18.75265 -9.99402 -9.98620 -9.94256 -9.93682 -9.93374 -9.93343 -9.92458 -9.90806 -9.90737 -9.90382 -9.89820 -9.89492 -9.89263 -0.94879 -0.94546 -0.79336 -0.74027 -0.71680 -0.69942 -0.67656 -0.63778 -0.63021 -0.59866 -0.58336 -0.53108 -0.51517 -0.48281 -0.45072 -0.43759 -0.43079 -0.41926 -0.40847 -0.39998 -0.39532 -0.38359 -0.37569 -0.37165 -0.36763 -0.36144 -0.35527 -0.35075 -0.34242 -0.33796 -0.33141 -0.32469 -0.32255 -0.31624 -0.30012 -0.29377 -0.28356 -0.27029 -0.22379 -0.20648 -0.20028 -0.12668 -0.06962 -0.00316 0.02222 0.06317 0.08678 0.08936 0.09382 0.10046 0.10883 0.11331 0.11861 0.12458 0.13065 0.13439 0.14057 0.14693 0.15266 0.15486 0.16375 0.16655 0.17239 0.17659 0.18158 0.18339 0.18855 0.19829 0.20470 0.21357 0.22074 0.23174 0.23704 0.24144 0.24665 0.25545 0.26192 0.26469 0.27148 0.28274 0.28878 0.30231 0.31503 0.31562 0.33290 0.33790 0.34907 0.35023 0.35819 0.36577 0.37281 0.37854 0.38242 0.39736 0.41000 0.41558 0.42644 0.43761 0.44216 0.45349 0.46541 0.47638 0.48616 0.50799 0.51734 0.52139 0.53007 0.55356 0.55562 0.56971 0.59236 0.59794 0.61886 0.64321 0.66991 0.67946 0.74327 0.75712 0.77250 0.78837 0.81253 0.82333 0.84555 0.87010 0.87618 0.89174 0.91725 0.92467 0.94064 0.95169 0.96628 0.98189 1.02491 1.04287 1.04810 1.07220 1.08374 1.09594 1.11327 1.12284 1.13452 1.15191 1.15295 1.17872 1.18420 1.20926 1.24255 1.26253 1.28991 1.29813 1.33369 1.39384 1.41023 1.42153 1.64377 1.68688 22.33812 22.45704 22.53278 22.56648 22.59396 22.61589 22.61630 22.62712 22.63960 22.66767 22.69351 22.73438 22.76001 41.52920 41.55373 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 O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.222476 -0.231998 0.168240 -0.452277 0.345909 -0.540206 -0.734074 -0.727964 0.073376 0.073259 -0.241804 -0.834770 -0.311052 0.173950 -0.786075 0.216812 0.211268 0.252573 0.236230 0.229693 0.227304 0.221190 0.228104 0.223171 0.216948 0.252993 0.280916 0.240651 0.228691 0.250138 0.256858 0.236885 0.237538 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C C C C C C C C C -0.222476 -0.231998 0.168240 -0.024197 0.345909 -0.051402 -0.055888 -0.059741 0.073376 0.073259 0.011189 -0.084512 -0.060914 0.173950 -0.054795 0.00000 -7.65055389e-02 -4.05328609e-01 -5.42508310e-01 2.23005292e+02 1.36167465e+01 1.57763472e+02 2.09195512e+00 -5.57994986e+00 9.94078006e+01 -11.1709 -1.3120 -0.0007 -0.0003 0.0004 8.7839 33.7563 50.4396 62.0007 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.1869 50.2240 61.9009 76.1639 106.7927 121.1694 138.7643 184.8969 198.0340 208.6778 237.5996 249.2121 255.1154 302.8106 308.3210 324.7495 351.8025 378.9838 390.9417 421.1122 448.2103 495.3490 525.5741 533.7611 564.6938 580.0303 629.3805 676.5129 699.4836 765.8352 846.3232 871.2081 884.2245 906.7378 925.4977 932.7618 958.1192 980.4170 1000.8924 1010.3853 1019.5823 1027.4184 1035.6976 1042.6185 1101.5857 1114.9779 1143.4210 1176.2068 1190.0323 1200.4189 1235.4517 1266.1313 1288.1093 1315.1794 1324.7725 1332.2293 1348.7411 1369.4240 1379.5639 1392.4224 1400.4017 1442.3515 1444.1160 1454.8021 1457.0528 1458.4680 1467.6696 1472.4441 1480.6153 1483.7761 1489.9562 1553.9684 1567.9778 1571.4851 1636.1027 2976.8031 2976.9084 2977.9461 2978.5616 2982.2208 2982.6070 3038.9071 3056.4723 3060.2981 3064.9738 3069.4745 3071.2180 3075.7328 3080.0428 3086.1324 3101.4753 3125.6602 3160.7853 3.1864 3.7852 5.8559 4.2931 1.0592 3.1706 2.2212 1.2615 1.8942 3.5119 1.7029 1.3929 1.4384 2.7349 2.6377 2.6675 2.8747 3.4940 2.7503 3.1288 3.6522 4.0265 2.5442 2.9480 2.6226 4.3575 4.1931 4.2285 3.5512 2.5609 2.6310 1.9199 1.8825 2.2044 1.9884 1.5819 1.9984 1.4805 1.3005 1.4369 1.8193 1.7829 1.6007 1.8751 2.1842 1.7745 2.9008 2.5302 1.8694 1.8193 2.6301 2.1396 2.3198 1.3762 1.4882 2.5125 1.6398 1.2657 1.1786 1.2225 1.1949 1.0932 1.0760 1.0507 1.0678 1.0710 1.0545 1.0637 1.0547 1.1027 1.0640 6.9123 9.6466 6.6172 5.7677 1.0390 1.0398 1.0465 1.0377 1.0499 1.0613 1.1008 1.0938 1.0963 1.0953 1.0980 1.0902 1.0975 1.0998 1.0978 1.0987 1.0993 1.0919 0.0021 0.0056 0.0132 0.0147 0.0071 0.0274 0.0252 0.0254 0.0438 0.0901 0.0566 0.0510 0.0552 0.1477 0.1477 0.1658 0.2096 0.2957 0.2477 0.3269 0.4323 0.5821 0.4141 0.4949 0.4927 0.8637 0.9786 1.1402 1.0237 0.8849 1.1103 0.8586 0.8672 1.0679 1.0035 0.8109 1.0809 0.8385 0.7676 0.8643 1.1143 1.1088 1.0116 1.2009 1.5616 1.2998 2.2345 2.0624 1.5598 1.5446 2.3652 2.0209 2.2678 1.4025 1.5388 2.6274 1.7575 1.3985 1.3216 1.3964 1.3807 1.3400 1.3221 1.3102 1.3357 1.3422 1.3383 1.3588 1.3622 1.4304 1.3917 9.8345 13.9734 9.6282 9.0965 5.4247 5.4290 5.4679 5.4244 5.5015 5.5625 5.9893 6.0207 6.0492 6.0623 6.0953 6.0587 6.1169 6.1470 6.1606 6.2267 6.3279 6.4271 3.8781 3.2388 5.8680 3.1188 0.0982 1.3267 1.3279 0.4774 0.7814 2.1495 0.0300 0.7417 0.4307 0.4178 1.5228 1.7768 0.9835 8.7980 0.4781 1.4495 1.9262 7.3705 8.6204 11.2565 1.4281 1.3361 6.9221 5.2407 3.0904 3.7856 7.5716 1.1932 14.4886 4.5683 20.4447 1.2877 26.4664 5.5994 21.8295 12.7528 23.3113 0.9899 1.7074 36.7449 15.8580 3.0634 46.2650 4.7505 122.7767 6.0177 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