Gaussian 09 GINC-KIMIK2024 CBGUSER 000245601 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 180.11589999999995 0 1 AuxInfo=1/0/N:10,14,8,13,6,4,5,7,11,9,12,1,3,2/CRV:10.3,11.3,12.1,13.1/rA:34O1OO1CCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s9;s2s3s11;s2;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7768.inp" -scrdir="/scratch/" chk=000245601.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 000245601 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 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 13 13 13 14 14 14 9 12 13 12 5 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 27 12 28 29 14 30 31 32 33 34 1.2066 1.3719 1.4663 1.2096 1.5331 1.5345 1.107 1.1077 1.5319 1.1095 1.1084 1.5352 1.1071 1.1073 1.5022 1.1199 1.1087 1.5271 1.1075 1.1077 1.5317 1.0959 1.096 1.0957 1.4955 1.1193 1.1127 1.5131 1.1043 1.1057 1.0967 1.1008 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 1 1 7 8 8 8 25 25 26 9 9 9 12 12 28 2 2 3 2 2 2 14 14 30 13 13 13 32 32 33 2 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 7 11 11 25 26 27 26 27 27 12 28 29 28 29 29 3 11 11 14 30 31 30 31 31 32 33 34 33 34 34 118.1396 111.2012 110.0797 109.9445 109.8612 109.8353 105.7775 111.3982 110.3172 110.4034 109.5746 109.7765 105.1871 111.4679 110.0155 109.9614 109.8065 109.778 105.6482 112.1421 110.3454 110.5653 108.9499 110.4072 104.1238 111.6734 109.8938 109.8606 109.7077 109.6962 105.8425 125.0596 118.9693 115.9529 111.6301 111.6064 111.1947 107.3398 107.4298 107.4093 114.4971 108.8672 109.4447 109.9349 109.6375 103.9271 122.4343 108.1701 129.3839 109.81 108.4898 100.5294 112.8045 113.384 111.0378 111.4903 111.3141 111.6418 107.3794 107.6788 107.1032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 21 21 22 22 6 6 6 23 23 23 24 24 24 1 1 1 7 7 7 9 9 28 28 29 29 2 2 2 30 30 30 31 31 31 2 2 2 2 2 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 12 12 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 3 11 14 30 31 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 1 11 1 11 1 11 25 26 27 25 26 27 25 26 27 12 28 29 12 28 29 2 3 2 3 2 3 32 33 34 32 33 34 32 33 34 2.069 -179.0667 76.8277 -46.8726 -163.4343 179.9059 -58.1698 57.6647 57.915 179.8393 -64.3262 -58.2284 63.696 179.5304 179.9413 -58.0014 57.9575 -57.941 64.1163 -179.9248 58.012 -179.9306 -63.9718 178.0478 56.3921 -58.2591 55.6945 -65.9613 179.3876 -59.35 178.9943 64.3431 -179.998 58.0157 -58.0494 57.824 -64.1623 179.7726 -57.9083 -179.8946 64.0403 -2.7216 175.7066 119.7298 -61.842 -126.5032 51.925 -60.0458 60.0797 179.9959 62.0475 -177.827 -57.9108 177.911 -61.9636 57.9526 -127.3957 -3.9138 109.0645 54.0749 177.5568 -69.4649 154.4676 -26.7725 31.5605 -149.6796 -82.096 96.6639 170.8866 -69.2325 50.4 -67.9739 51.907 171.5395 59.3327 179.2135 -61.1539 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 204 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 6594 LenP2D= 21111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.07D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00166 0.00261 0.00305 0.00315 0.00373 0.00405 0.00603 0.00618 0.00781 0.02372 0.02847 0.03421 0.03464 0.03501 0.03538 0.03908 0.04078 0.04771 0.04787 0.04804 0.04821 0.05020 0.05292 0.05390 0.05482 0.05554 0.05604 0.05688 0.05854 0.06439 0.08302 0.08379 0.08395 0.08427 0.09418 0.09831 0.11671 0.12154 0.12240 0.12246 0.12296 0.13029 0.13232 0.13799 0.15761 0.15971 0.16003 0.16014 0.16043 0.16142 0.21051 0.21399 0.21873 0.21910 0.21926 0.22818 0.22947 0.24157 0.25370 0.25800 0.27122 0.28044 0.28985 0.29076 0.29279 0.29504 0.30232 0.30446 0.31339 0.31724 0.31842 0.32264 0.32646 0.32691 0.32747 0.32841 0.32860 0.32866 0.32893 0.32913 0.32926 0.33000 0.33204 0.33241 0.33679 0.33865 0.34069 0.34124 0.34177 0.34634 0.36361 0.37992 0.50970 0.81355 0.99625 RFO step: Lambda=-2.74157779D-09. 1 2 0.00096860 0.00000050 0.00000037 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.37417 2.62780 2.83578 2.37177 2.91868 2.92047 2.09902 2.09804 2.90918 2.09308 2.09158 2.92077 2.09782 2.09774 2.87618 2.09771 2.10315 2.91798 2.09637 2.09628 2.93056 2.09101 2.09096 2.08934 2.88160 2.07777 2.08995 2.89205 2.08642 2.08140 2.08965 2.08415 2.08502 2.03547 1.97184 1.91046 1.91269 1.90486 1.90588 1.85439 1.96064 1.91597 1.92051 1.90517 1.90998 1.84812 1.97724 1.90838 1.90748 1.90656 1.90654 1.85357 1.99876 1.95076 1.92608 1.87958 1.86900 1.83018 1.97121 1.90558 1.90526 1.91160 1.91201 1.85451 2.15818 2.09587 2.02913 1.93672 1.93677 1.94723 1.87745 1.88144 1.88142 1.93880 1.90911 1.90003 1.91713 1.87536 1.92319 2.16226 1.92953 2.19137 1.92670 1.89353 1.80385 1.94795 1.95884 1.92686 1.91356 1.93602 1.93532 1.88747 1.88948 1.90075 0.03098 -3.10306 1.51623 -0.62334 -2.66894 -3.11691 -0.99366 1.03366 1.03976 -3.12017 -1.09285 -0.98747 1.13578 -3.12008 -3.12999 -0.99912 1.02300 -1.00033 1.13055 -3.13052 1.01994 -3.13238 -1.11025 -3.08007 1.05967 -0.96980 1.07371 -1.06973 -3.09920 -0.94150 -3.08494 1.16877 -3.13786 1.01412 -1.00634 1.01344 -1.11777 -3.13823 -1.00714 -3.13835 1.12437 0.14668 -2.99800 2.32813 -0.81655 -1.99480 1.14371 -1.04131 1.04508 -3.13970 1.08651 -3.11028 -1.01188 3.11415 -1.08264 1.01576 -1.82284 0.29636 2.39870 1.32172 -2.84227 -0.73993 2.08016 -1.05373 -0.03435 3.11495 -2.12652 1.02278 3.05158 -1.14821 0.96614 -1.12424 0.95915 3.07350 1.04939 3.13278 -1.03605 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00000 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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0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00005 -0.00006 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00001 0.00000 0.00001 0.00002 0.00006 0.00002 0.00002 -0.00004 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00008 0.00004 0.00004 0.00004 0.00005 0.00007 0.00007 0.00008 0.00010 0.00010 0.00007 0.00009 0.00009 0.00027 0.00026 0.00025 0.00023 0.00022 0.00021 0.00024 0.00023 0.00022 0.00054 0.00046 0.00042 0.00051 0.00044 0.00040 0.00052 0.00045 0.00041 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00044 0.00043 0.00049 0.00049 0.00053 0.00053 0.00007 0.00007 0.00007 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00041 0.00037 0.00044 0.00041 0.00037 0.00044 -0.00082 -0.00078 -0.00078 -0.00074 -0.00087 -0.00083 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 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0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00002 -0.00002 0.00003 0.00003 0.00006 0.00003 0.00001 -0.00004 -0.00006 0.00001 0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00006 0.00006 0.00015 0.00018 0.00014 0.00011 0.00013 0.00013 0.00014 0.00015 0.00015 0.00014 0.00016 0.00016 0.00023 0.00022 0.00022 0.00019 0.00018 0.00018 0.00019 0.00018 0.00018 0.00071 0.00065 0.00065 0.00070 0.00064 0.00064 0.00070 0.00064 0.00064 -0.00007 -0.00007 -0.00006 -0.00006 -0.00005 -0.00005 -0.00006 -0.00006 -0.00005 0.00033 0.00031 0.00039 0.00037 0.00037 0.00035 -0.00005 -0.00004 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 -0.00006 0.00035 0.00033 0.00038 0.00037 0.00035 0.00040 -0.00096 -0.00083 -0.00090 -0.00078 -0.00101 -0.00089 -0.00014 -0.00013 -0.00013 -0.00017 -0.00016 -0.00016 -0.00016 -0.00015 -0.00015 2.37415 2.62780 2.83576 2.37178 2.91868 2.92046 2.09902 2.09804 2.90916 2.09308 2.09158 2.92078 2.09782 2.09774 2.87618 2.09772 2.10316 2.91797 2.09637 2.09628 2.93059 2.09101 2.09096 2.08934 2.88156 2.07777 2.08994 2.89204 2.08642 2.08141 2.08965 2.08415 2.08502 2.03550 1.97186 1.91043 1.91271 1.90485 1.90588 1.85440 1.96064 1.91597 1.92051 1.90518 1.90997 1.84813 1.97723 1.90838 1.90749 1.90655 1.90654 1.85357 1.99876 1.95079 1.92608 1.87960 1.86895 1.83017 1.97122 1.90557 1.90526 1.91159 1.91201 1.85452 2.15820 2.09591 2.02907 1.93673 1.93677 1.94722 1.87745 1.88144 1.88142 1.93872 1.90909 1.90001 1.91716 1.87539 1.92325 2.16229 1.92954 2.19133 1.92664 1.89354 1.80390 1.94795 1.95884 1.92687 1.91355 1.93604 1.93533 1.88748 1.88947 1.90073 0.03092 -3.10300 1.51637 -0.62317 -2.66881 -3.11679 -0.99353 1.03379 1.03990 -3.12002 -1.09270 -0.98733 1.13594 -3.11993 -3.12976 -0.99890 1.02322 -1.00014 1.13072 -3.13033 1.02013 -3.13220 -1.11007 -3.07936 1.06032 -0.96915 1.07441 -1.06909 -3.09856 -0.94080 -3.08430 1.16941 -3.13793 1.01405 -1.00640 1.01338 -1.11783 -3.13828 -1.00720 -3.13841 1.12432 0.14701 -2.99769 2.32852 -0.81618 -1.99443 1.14406 -1.04136 1.04504 -3.13975 1.08646 -3.11033 -1.01193 3.11409 -1.08269 1.01571 -1.82249 0.29669 2.39908 1.32209 -2.84192 -0.73953 2.07920 -1.05456 -0.03525 3.11418 -2.12753 1.02190 3.05144 -1.14834 0.96600 -1.12441 0.95900 3.07334 1.04923 3.13264 -1.03621 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.003441 0.000969 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.211789e-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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 13 13 13 14 14 14 9 12 13 12 5 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 27 12 28 29 14 30 31 32 33 34 1.2564 1.3906 1.5006 1.2551 1.5445 1.5454 1.1108 1.1102 1.5395 1.1076 1.1068 1.5456 1.1101 1.1101 1.522 1.1101 1.1129 1.5441 1.1094 1.1093 1.5508 1.1065 1.1065 1.1056 1.5249 1.0995 1.106 1.5304 1.1041 1.1014 1.1058 1.1029 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 5 5 5 6 6 15 4 4 4 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 1 1 7 8 8 8 25 25 26 9 9 9 12 12 28 2 2 3 2 2 2 14 14 30 13 13 13 32 32 33 2 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 7 11 11 25 26 27 26 27 27 12 28 29 28 29 29 3 11 11 14 30 31 30 31 31 32 33 34 33 34 34 116.6236 112.978 109.4613 109.5892 109.1405 109.1991 106.2488 112.3364 109.7771 110.037 109.1584 109.4336 105.8898 113.2877 109.3421 109.2903 109.2376 109.2365 106.2017 114.5206 111.7704 110.3564 107.692 107.0857 104.8617 112.9419 109.1815 109.1635 109.5266 109.5504 106.2558 123.6544 120.0846 116.2607 110.9661 110.9689 111.568 107.5701 107.7985 107.7976 111.0848 109.3842 108.8637 109.8434 107.4504 110.1904 123.8882 110.5539 125.5563 110.3918 108.4912 103.3531 111.6091 112.2334 110.4011 109.6388 110.926 110.8859 108.1442 108.259 108.9047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 12 12 12 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 21 21 22 22 6 6 6 23 23 23 24 24 24 1 1 1 7 7 7 9 9 28 28 29 29 2 2 2 30 30 30 31 31 2 2 2 2 2 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 12 12 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 3 11 14 30 31 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 1 11 1 11 1 11 25 26 27 25 26 27 25 26 27 12 28 29 12 28 29 2 3 2 3 2 3 32 33 34 32 33 34 32 33 1.775 -177.7923 86.8734 -35.715 -152.9191 -178.5856 -56.9323 59.2246 59.5738 -178.7728 -62.616 -56.5778 65.0756 -178.7675 -179.3353 -57.2453 58.6137 -57.3145 64.7756 -179.3654 58.438 -179.4719 -63.6129 -176.4753 60.7147 -55.5655 61.519 -61.291 -177.5712 -53.9439 -176.7539 66.9659 -179.7859 58.1048 -57.6591 58.0658 -64.0436 -179.8074 -57.7049 -179.8143 64.4219 8.4041 -171.7726 133.3917 -46.7849 -114.2934 65.5299 -59.6629 59.8787 -179.8917 62.2526 -178.2058 -57.9762 178.4277 -62.0307 58.1988 -104.4412 16.9802 137.4353 75.7288 -162.8498 -42.3947 119.1842 -60.3743 -1.9679 178.4736 -121.8403 58.6012 174.8426 -65.7877 55.3555 -64.4142 54.9555 176.0987 60.1256 179.4953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11589999999995 AuxInfo=1/0/N:10,14,8,13,6,4,5,7,11,9,12,1,3,2/CRV:10.3,11.3,12.1,13.1/rA:34O1OO1CCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s9;s2s3s11;s2;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.424053 0.000000 4.016881 2.263962 0.000000 4.324584 6.813002 4.955859 0.000000 2.806559 5.849314 4.321009 1.533076 0.000000 5.212431 8.224011 6.403496 1.534461 2.531084 0.000000 2.407234 4.406868 2.942943 2.531953 1.531910 3.894628 0.000000 6.667088 9.292596 7.306684 2.536834 3.897990 1.535160 5.068775 0.000000 1.206632 3.669653 2.981497 3.873632 2.517509 5.048310 1.502152 6.373325 0.000000 7.702282 10.672547 8.727592 3.896836 5.064884 2.533802 6.389821 1.527051 7.581991 0.000000 2.364808 2.323447 2.448585 5.103594 3.920357 6.419088 2.572227 7.640129 1.531684 8.938407 0.000000 3.492618 1.371922 1.209640 5.442344 4.522061 6.861452 3.067729 7.921380 2.546037 9.303440 1.495528 0.000000 5.715986 1.466282 2.726144 7.658573 6.870791 9.092454 5.443150 10.032232 4.927507 11.444553 3.710102 2.435077 0.000000 5.909104 2.437864 3.148600 7.878613 7.082256 9.205441 5.825003 10.157275 5.292665 11.496130 4.364739 3.098627 1.513083 0.000000 4.785611 6.930822 5.119445 1.106961 2.177378 2.175798 2.766026 2.767426 4.177067 4.189400 5.223751 5.581843 7.784954 8.198154 0.000000 4.736390 6.631769 4.570141 1.107662 2.176175 2.175991 2.766699 2.767869 4.156646 4.189588 5.241861 5.273659 7.289715 7.400516 1.766086 0.000000 2.695772 6.013223 4.539819 2.182314 1.109494 2.770566 2.171774 4.199563 2.736620 5.192694 4.208368 4.742342 6.986667 6.969437 3.099911 2.545362 0.000000 2.777741 6.344410 5.095699 2.182581 1.108390 2.767444 2.173542 4.198538 2.767742 5.190118 4.188141 5.085824 7.505091 7.812854 2.551892 3.099091 1.761769 0.000000 5.202312 8.585949 6.950972 2.177863 2.763944 1.107080 4.189527 2.175800 5.181064 2.765213 6.588984 7.247632 9.583096 9.781893 2.542064 3.094509 3.093839 2.537264 0.000000 5.157407 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H 1S|2S 1.13246 0.85920 0.97642 0.83994 1.31006 0.98676 1.10690 0.41692 0.34077 0.19428 1.13236 0.85930 0.95000 0.88075 1.02034 1.22158 1.19843 0.16097 0.43019 0.39580 1.13243 0.85924 0.97147 0.83648 1.27484 1.05829 1.08491 0.40518 0.30898 0.28851 1.17428 0.81421 0.72359 0.61340 0.87366 0.91026 0.87905 0.06332 0.18021 0.13533 1.17426 0.81423 0.72191 0.62037 0.85932 0.91918 0.88885 0.06322 0.21719 0.11109 1.17430 0.81422 0.72541 0.60560 0.86975 0.91163 0.87874 0.05925 0.19096 0.12762 1.17421 0.81413 0.72328 0.64367 0.88265 0.91904 0.90007 0.07474 0.24451 0.14342 1.17429 0.81427 0.72481 0.59923 0.86699 0.91175 0.88158 0.05691 0.18495 0.14461 1.17460 0.81385 0.79184 0.33922 0.90171 0.68650 0.88737 0.03624 0.13111 0.03278 1.17423 0.81433 0.72647 0.67285 0.88644 0.91796 0.91442 0.15964 0.22731 0.21603 1.17418 0.81405 0.72366 0.70987 0.90345 0.90450 0.91277 0.14593 0.18039 0.19466 1.17454 0.81398 0.80620 0.20720 0.82174 0.80760 0.85208 0.02320 0.11565 0.09567 1.17442 0.81420 0.75312 0.59300 0.85024 0.87961 0.85784 0.13801 0.08072 0.12551 1.17419 0.81439 0.72789 0.66994 0.94033 0.86798 0.92845 0.23024 0.11539 0.21429 0.51538 0.29678 0.51451 0.29189 0.51132 0.27146 0.51284 0.27667 0.51465 0.29306 0.51454 0.29134 0.49475 0.21507 0.50780 0.25954 0.51515 0.28935 0.51496 0.28825 0.51511 0.27154 0.51505 0.27103 0.51577 0.26653 0.49627 0.22114 0.49812 0.23915 0.51175 0.26143 0.51468 0.26282 0.51040 0.26541 0.50894 0.23451 0.50997 0.25778 1.8120 -0.7344 -2.2121 2.9523 -73.8338 -81.7889 -96.6440 0.9470 -2.5541 2.3934 10.2551 2.3000 -12.5551 0.9470 -2.5541 2.3934 146.7555 90.1850 -64.7205 21.4031 37.4650 -30.9816 23.3009 41.4993 -11.4962 1.9630 -6932.7246 -552.3232 -713.8593 353.8198 -85.9987 274.1423 121.5561 25.9980 155.2461 -1297.6330 -1273.3065 -200.5524 46.5623 6.0857 89.4144 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 0 180.11589999999995 AuxInfo=1/0/N:10,14,8,13,6,4,5,7,11,9,12,1,3,2/CRV:10.3,11.3,12.1,13.1/rA:34O1OO1CCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s9;s2s3s11;s2;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.990938 0.000000 4.080998 2.335633 0.000000 4.409361 6.887484 5.259640 0.000000 2.884580 5.706805 4.468085 1.544496 0.000000 5.337964 8.142998 6.601273 1.545445 2.576331 0.000000 2.452415 4.506874 3.250165 2.561777 1.539470 3.946075 0.000000 6.803375 9.379759 7.621109 2.581858 3.960947 1.545606 5.143599 0.000000 1.256356 3.498049 3.096180 3.938863 2.575138 5.150680 1.522009 6.488951 0.000000 7.867198 10.647634 8.975216 3.960244 5.151923 2.575621 6.485552 1.544129 7.726062 0.000000 2.436530 2.397473 2.475140 5.170234 3.982136 6.517979 2.609618 7.751377 1.550784 9.077428 0.000000 3.380207 1.390571 1.255086 5.627835 4.562359 6.962052 3.258556 8.130705 2.536064 9.458062 1.524879 0.000000 5.241391 1.500631 2.779290 7.733564 6.667554 8.931608 5.568543 10.098548 4.760707 11.333597 3.797114 2.460859 0.000000 5.289648 2.488866 3.376417 7.690008 6.602148 8.689768 5.803170 9.895498 5.043291 10.990208 4.507155 3.235498 1.530405 0.000000 4.780808 7.266524 5.641342 1.110755 2.182291 2.178963 2.803957 2.803847 4.209710 4.245440 5.318491 5.953807 8.217725 8.354352 0.000000 4.889413 6.727878 4.834530 1.110235 2.183556 2.179338 2.782075 2.813371 4.231193 4.249804 5.258197 5.436156 7.403466 7.358985 1.776660 0.000000 2.913863 5.563116 4.424561 2.184021 1.107612 2.802829 2.171626 4.252660 2.838092 5.268138 4.240200 4.558158 6.366714 6.059338 3.099500 2.551966 0.000000 2.720167 6.177860 5.264824 2.186765 1.106817 2.824448 2.174591 4.261802 2.784611 5.287724 4.287526 5.136267 7.271902 7.215594 2.537276 3.101849 1.767238 0.000000 5.252407 8.486867 7.171993 2.181107 2.799641 1.110121 4.240872 2.179894 5.264538 2.803651 6.719025 7.359047 9.396788 9.165065 2.539230 3.095680 3.110480 2.592591 0.000000 5.364287 8.039361 6.561337 2.180401 2.809557 1.110074 4.232273 2.179845 5.291135 2.800779 6.679016 6.954105 8.702116 8.278144 3.095082 2.531122 2.579519 3.158073 1.775475 0.000000 3.203560 4.203789 2.465925 2.846942 2.206769 4.278463 1.110060 5.317100 2.139073 6.713196 2.741893 2.866155 5.045037 5.298469 3.192467 2.611903 2.545370 3.111347 4.814307 4.454340 0.000000 3.101460 5.042526 3.784910 2.786036 2.191027 4.243450 1.112939 5.257575 2.133187 6.671071 2.875264 3.758747 6.191191 6.633072 2.567952 3.078001 3.099919 2.567554 4.461721 4.776160 1.761990 0.000000 7.042156 9.657473 7.888163 2.810168 4.245684 2.178595 5.264614 1.109350 6.651038 2.181765 7.846185 8.356412 10.471064 10.417072 2.574565 3.140346 4.783103 4.444437 2.532711 3.093867 5.508422 5.141948 0.000000 7.124066 9.263448 7.333464 2.806375 4.249956 2.178324 5.254225 1.109302 6.669238 2.182036 7.808439 7.998521 9.849299 9.643603 3.120037 2.581043 4.454786 4.794834 3.093709 2.534952 5.192764 5.412954 1.774871 0.000000 7.850889 10.951247 9.437758 4.283168 5.306381 2.841189 6.706452 2.198053 7.842157 1.106515 9.261374 9.791317 11.740709 11.406682 4.471948 4.814388 5.477740 5.208593 2.616104 3.160413 7.101793 6.847252 2.548506 3.108334 0.000000 7.927527 10.605425 8.978109 4.282116 5.312004 2.842903 6.700083 2.198066 7.859918 1.106486 9.231224 9.487779 11.188387 10.702902 4.809553 4.468567 5.194376 5.514792 3.167618 2.614953 6.859943 7.055701 3.108116 2.547415 1.785462 0.000000 8.871367 11.524318 9.740147 4.780513 6.093152 3.539516 7.340479 2.204978 8.652419 1.105630 9.947161 10.296385 12.176236 11.866385 4.932339 4.940619 6.262080 6.275307 3.819597 3.818421 7.496994 7.442706 2.529618 2.531362 1.787374 1.787340 0.000000 2.565219 2.401634 3.336099 6.050918 4.748825 7.320305 3.513946 8.623482 2.178462 9.893746 1.099508 2.161580 3.902071 4.646795 6.186135 6.243474 4.954928 4.858792 7.402040 7.459119 3.794316 3.741316 8.712807 8.758157 9.994038 10.036028 10.802969 0.000000 3.224148 3.123418 2.778939 5.199011 4.242375 6.650838 2.741165 7.745031 2.176489 9.152745 1.105953 2.135380 4.436753 5.338800 5.133167 5.254090 4.729474 4.564226 6.874461 6.970184 2.826472 2.582781 7.697029 7.778524 9.353120 9.422354 9.947596 1.808711 0.000000 5.740559 2.126465 2.447057 7.638713 6.753216 8.894847 5.594819 9.936646 5.049284 11.226058 4.051248 2.578466 1.104086 2.192187 8.080472 7.173810 6.519384 7.477103 9.462937 8.707856 4.893927 6.140417 10.278677 9.584496 11.716395 11.110426 11.997951 4.382936 4.475308 0.000000 5.936407 2.056330 3.758886 8.738781 7.622136 9.953916 6.475482 11.145300 5.536805 12.386329 4.427396 3.274409 1.101431 2.197934 9.177684 8.448658 7.351583 8.153097 10.372583 9.742232 6.022552 7.027641 11.489296 10.920419 12.762811 12.252186 13.239991 4.300956 5.017191 1.811072 0.000000 6.379779 3.444039 4.185612 8.561287 7.556887 9.519416 6.795588 10.663428 6.120024 11.726304 5.558634 4.212208 2.168515 1.105794 9.258525 8.143700 6.964800 8.220521 10.054212 9.047804 6.205156 7.626331 11.228511 10.334786 12.200167 11.380120 12.570243 5.705615 6.331792 2.558293 2.538350 0.000000 4.887646 2.799982 2.925622 6.794066 5.794135 7.735059 5.131610 8.903196 4.589229 9.972056 4.325545 3.064142 2.182697 1.102883 7.525285 6.414595 5.184356 6.489709 8.267675 7.281262 4.562530 6.039078 9.470499 8.620565 10.426684 9.658714 10.833771 4.682255 5.151441 2.516678 3.111548 1.788491 0.000000 5.046206 2.716353 4.053244 7.950975 6.722138 8.870269 6.020276 10.176048 5.057683 11.202225 4.629564 3.628567 2.182541 1.103345 8.634344 7.759968 6.131769 7.190031 9.229037 8.428864 5.703911 6.883656 10.714047 10.031082 11.526828 10.893599 12.137142 4.556653 5.585503 3.107782 2.551258 1.790163 1.795059 0.000000 1.3388913 0.1877113 0.1787378 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= 173 173 173 173 173 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 7750 NPrTT= 38580 LenC2= 6601 LenP2D= 21079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.10D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 173 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -655.570068209188 -655.711315554432 -0.141247345244 -655.846666012121 -0.135350457689 -655.002989870882 0.843676141239 -655.899739631882 -0.896749760999 -655.980691245419 -0.080951613537 -655.985398090377 -0.004706844958 -655.985656717648 -0.000258627271 -655.985697538375 -0.000040820727 -655.985701528398 -0.000003990024 -655.985925124667 -0.000223596269 -655.985925257145 -0.000000132478 -655.985925217615 0.000000039530 -655.985925293601 -0.000000075986 -655.985925298031 -0.000000004430 -655.985925298208 -0.000000000178 -655.985925298218 -0.000000000009 -655.985925298247 -0.000000000029 -655.985925298 18 6.534350356880e+02 -3.286710467055e+03 1.099422385191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.12912424e-01 -2.88946241e-01 -8.70309796e-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 8 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 -0.017836137 0.015040314 0.075912654 0.009258141 -0.012009444 0.014015946 -0.030434866 0.039590722 -0.046812317 0.000285968 0.000474138 0.005201359 0.000848304 -0.000328970 0.000806129 0.000111072 -0.000012031 -0.005537627 -0.010036878 0.009753578 -0.005145912 -0.000934020 0.000278530 0.000116663 0.021407460 -0.018217801 -0.068348093 -0.005059195 0.001536748 -0.003305190 0.003467748 -0.013028272 0.018996161 0.024153545 -0.032342863 0.031097226 0.007863773 -0.007131131 -0.003193387 -0.001317560 0.011589143 0.000526285 -0.000924783 -0.002175366 -0.000335011 0.000377421 0.001735876 -0.000160040 0.000001561 -0.000766638 -0.001744378 -0.000582898 -0.000069295 -0.000810580 -0.000556788 -0.002044633 0.000089134 0.000715230 0.001793633 -0.000222056 -0.000550484 -0.005494076 0.005196502 0.002069093 -0.001720894 0.000736396 0.000468118 -0.001457173 0.000256932 0.001147885 0.000860651 0.000125085 -0.001937696 -0.005231047 0.003972288 0.001516734 0.005577824 0.003571749 -0.005288212 0.001481307 -0.004593173 -0.005041124 0.003350513 -0.008161422 -0.001932780 0.003319254 -0.003516132 0.002116595 0.001757640 -0.001560225 0.001241174 0.005298683 -0.005504938 0.004420381 0.001203861 -0.003768247 -0.001761940 -0.000390704 -0.001611513 0.002725157 -0.002222073 0.003709732 0.075912654 0.014383932 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -655.999550693536 -655.999630501006 -0.000079807470 -655.999619431703 0.000011069303 -655.999609956403 0.000009475300 -655.999619886617 -0.000009930214 -655.999620378348 -0.000000491732 -655.999620392334 -0.000000013986 -655.999620398289 -0.000000005954 -655.999620398461 -0.000000000172 -655.999620398505 -0.000000000044 -655.999620399 10 6.527127662979e+02 -3.265533764669e+03 1.089268077889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772953. IVT= 117978 IEndB= 117978 NGot= 939524096 MDV= 806715924 LenX= 806715924 LenY= 806683083 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= 16290 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 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 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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 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 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 1.13256 0.85912 0.98024 0.86328 1.30237 0.99877 1.06064 0.43234 0.33993 0.22090 1.13244 0.85924 0.95635 0.89091 1.03060 1.17401 1.20172 0.20043 0.39397 0.41277 1.13253 0.85916 0.97527 0.85497 1.23201 1.09681 1.04857 0.42246 0.37031 0.25906 1.17431 0.81422 0.72313 0.62119 0.86803 0.89789 0.88648 0.06628 0.15670 0.15199 1.17428 0.81425 0.72329 0.61930 0.85912 0.90294 0.90013 0.07440 0.17027 0.13657 1.17432 0.81424 0.72494 0.61245 0.86632 0.89728 0.88664 0.06386 0.16583 0.14731 1.17425 0.81414 0.72485 0.64476 0.87460 0.90530 0.90784 0.08654 0.19406 0.18550 1.17431 0.81428 0.72447 0.60708 0.86284 0.89794 0.88814 0.07183 0.15595 0.15885 1.17472 0.81382 0.79411 0.37632 0.88760 0.69135 0.84330 0.04760 0.12983 0.04298 1.17426 0.81436 0.72497 0.68440 0.88985 0.89865 0.91024 0.18064 0.19977 0.21871 1.17421 0.81409 0.72677 0.71321 0.89725 0.88760 0.92315 0.13743 0.15273 0.17348 1.17466 0.81398 0.80676 0.24734 0.79898 0.79245 0.83715 0.05165 0.11422 0.08537 1.17445 0.81420 0.75162 0.60902 0.85585 0.81909 0.89679 0.14264 0.05996 0.14385 1.17423 0.81441 0.72811 0.67421 0.93390 0.85725 0.92841 0.22650 0.10971 0.21205 0.51350 0.30307 0.51346 0.29498 0.51228 0.27746 0.51167 0.27070 0.51332 0.29701 0.51329 0.29648 0.50217 0.21419 0.50510 0.26598 0.51418 0.29189 0.51412 0.29083 0.51088 0.27888 0.51088 0.27872 0.51140 0.27350 0.50421 0.22175 0.50336 0.25666 0.51006 0.25375 0.51566 0.25811 0.50667 0.27566 0.50854 0.24427 0.50804 0.25789 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 O 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 -0.190151 -0.252432 -0.251162 -0.360226 -0.374548 -0.353192 -0.511840 -0.355690 0.198373 -0.695846 -0.599919 0.277450 -0.267458 -0.658767 0.183426 0.191556 0.210259 0.217633 0.189676 0.190225 0.283633 0.228922 0.193932 0.195047 0.210235 0.210395 0.215106 0.274040 0.239976 0.236184 0.226223 0.217669 0.247193 0.234076 0.00000 4.45814276e-01 -2.24555682e-01 -6.70638650e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1331 -0.5708 -1.7046 2.1250 -72.6640 -79.7810 -98.3967 3.3250 -2.7753 0.4041 10.9499 3.8329 -14.7828 3.3250 -2.7753 0.4041 136.4522 95.7718 -42.5682 23.4530 48.1545 -23.9609 7.6459 47.9466 -7.2217 1.3049 -6648.0790 -780.9045 -595.2902 429.3517 -95.3259 304.4382 90.9255 -8.0536 111.6839 -1312.4043 -1256.2703 -232.8098 23.3116 1.0921 114.0081 0 -655.9996204 8.357E-9 6.178E-6 8.1409684,2.8496531,-10.9906214,2.4720223,-2.0633976,0.3004698 C01 [X(C11H20O3)] 0.4458143 -0.2245557 -0.6706386 @ 0.000000296 0.000008702 -0.000003521 -0.000003103 0.000017276 0.000006884 -0.000006365 -0.000000506 -0.000004824 -0.000004617 0.000000067 0.000003184 0.000009210 -0.000001528 -0.000000451 0.000003322 -0.000002144 -0.000005897 -0.000008950 0.000000562 0.000016075 -0.000002280 -0.000002409 -0.000002292 -0.000009508 0.000011459 0.000016529 0.000001658 -0.000006400 -0.000009176 0.000010376 0.000007554 -0.000002268 0.000006197 -0.000015818 0.000016251 0.000006458 -0.000010269 -0.000000039 -0.000004705 -0.000006426 -0.000003848 0.000001075 -0.000002320 0.000005726 0.000000729 -0.000005447 -0.000002994 -0.000001495 0.000002977 -0.000002824 -0.000000419 0.000008089 0.000002997 -0.000000426 0.000005599 -0.000002407 -0.000000856 0.000000881 -0.000007612 0.000004150 -0.000002889 -0.000000781 0.000003527 0.000000476 0.000004604 0.000000652 -0.000005415 0.000000876 0.000000020 -0.000008316 -0.000006036 -0.000001680 0.000001907 -0.000006927 -0.000000928 -0.000001767 -0.000012062 -0.000000026 -0.000005567 -0.000008412 -0.000000542 0.000007165 0.000010525 -0.000002287 0.000000520 0.000011959 -0.000000859 -0.000004737 0.000003404 0.000002886 0.000003240 0.000000131 0.000001945 -0.000001871 -0.000006985 -0.000000394 0.000000995 -0.000005137 -0.000003060 0.000006361 -0.000004654 180.11589999999995 AuxInfo=1/0/N:10,14,8,13,6,4,5,7,11,9,12,1,3,2/CRV:10.3,11.3,12.1,13.1/rA:34O1OO1CCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s9;s2s3s11;s2;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000245601 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H20O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:10,14,8,13,6,4,5,7,11,9,12,1,3,2/CRV:10.3,11.3,12.1,13.1/rA:34O1OO1CCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s9;s2s3s11;s2;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8823.inp" -scrdir="/scratch/" chk=000245601-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 000245601 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 16 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000243 0.000059 0.090011 0.029590 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.176571e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 867.5533398319 180 416 180 55 55 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 34 34 34 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 0 180.11589999999995 AuxInfo=1/0/N:10,14,8,13,6,4,5,7,11,9,12,1,3,2/CRV:10.3,11.3,12.1,13.1/rA:34O1OO1CCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s9;s2s3s11;s2;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.990938 0.000000 4.080998 2.335632 0.000000 4.409361 6.887484 5.259641 0.000000 2.884579 5.706806 4.468086 1.544497 0.000000 5.337964 8.142999 6.601274 1.545445 2.576331 0.000000 2.452414 4.506874 3.250165 2.561777 1.539470 3.946076 0.000000 6.803375 9.379758 7.621109 2.581858 3.960946 1.545605 5.143598 0.000000 1.256355 3.498048 3.096180 3.938864 2.575139 5.150681 1.522009 6.488951 0.000000 7.867198 10.647634 8.975217 3.960244 5.151923 2.575621 6.485552 1.544129 7.726063 0.000000 2.436530 2.397473 2.475139 5.170234 3.982136 6.517979 2.609617 7.751376 1.550783 9.077427 0.000000 3.380207 1.390571 1.255085 5.627835 4.562360 6.962053 3.258556 8.130705 2.536064 9.458063 1.524879 0.000000 5.241391 1.500630 2.779289 7.733564 6.667554 8.931608 5.568543 10.098548 4.760706 11.333597 3.797114 2.460858 0.000000 5.289648 2.488866 3.376417 7.690008 6.602148 8.689768 5.803170 9.895498 5.043290 10.990208 4.507155 3.235499 1.530405 0.000000 4.780807 7.266524 5.641341 1.110755 2.182290 2.178964 2.803957 2.803846 4.209710 4.245441 5.318490 5.953806 8.217725 8.354351 0.000000 4.889413 6.727878 4.834531 1.110235 2.183556 2.179338 2.782075 2.813370 4.231194 4.249804 5.258197 5.436156 7.403466 7.358985 1.776660 0.000000 2.913862 5.563116 4.424561 2.184021 1.107612 2.802830 2.171625 4.252660 2.838092 5.268138 4.240199 4.558158 6.366714 6.059338 3.099500 2.551967 0.000000 2.720166 6.177860 5.264824 2.186765 1.106816 2.824449 2.174591 4.261802 2.784611 5.287724 4.287526 5.136267 7.271901 7.215594 2.537276 3.101848 1.767238 0.000000 5.252406 8.486867 7.171993 2.181107 2.799640 1.110120 4.240872 2.179893 5.264538 2.803651 6.719024 7.359047 9.396787 9.165065 2.539230 3.095679 3.110480 2.592590 0.000000 5.364287 8.039361 6.561337 2.180401 2.809556 1.110074 4.232273 2.179845 5.291135 2.800779 6.679015 6.954105 8.702116 8.278144 3.095081 2.531122 2.579519 3.158072 1.775474 0.000000 3.203559 4.203789 2.465926 2.846942 2.206769 4.278464 1.110060 5.317099 2.139073 6.713196 2.741892 2.866155 5.045037 5.298469 3.192466 2.611903 2.545370 3.111346 4.814307 4.454339 0.000000 3.101460 5.042526 3.784911 2.786036 2.191027 4.243451 1.112940 5.257575 2.133188 6.671071 2.875264 3.758747 6.191191 6.633072 2.567951 3.078001 3.099919 2.567554 4.461721 4.776160 1.761990 0.000000 7.042156 9.657473 7.888164 2.810168 4.245685 2.178595 5.264615 1.109351 6.651039 2.181766 7.846185 8.356412 10.471065 10.417073 2.574565 3.140346 4.783104 4.444438 2.532711 3.093867 5.508422 5.141948 0.000000 7.124066 9.263449 7.333465 2.806375 4.249957 2.178324 5.254225 1.109301 6.669238 2.182036 7.808439 7.998521 9.849299 9.643603 3.120038 2.581043 4.454787 4.794834 3.093709 2.534953 5.192765 5.412954 1.774870 0.000000 7.850888 10.951247 9.437759 4.283168 5.306381 2.841189 6.706452 2.198054 7.842158 1.106515 9.261373 9.791317 11.740709 11.406682 4.471948 4.814387 5.477740 5.208593 2.616104 3.160412 7.101793 6.847253 2.548506 3.108334 0.000000 7.927527 10.605425 8.978110 4.282115 5.312003 2.842903 6.700083 2.198066 7.859919 1.106485 9.231224 9.487779 11.188387 10.702902 4.809553 4.468566 5.194377 5.514792 3.167618 2.614953 6.859943 7.055701 3.108116 2.547415 1.785462 0.000000 8.871367 11.524317 9.740147 4.780512 6.093152 3.539515 7.340478 2.204978 8.652419 1.105630 9.947160 10.296384 12.176235 11.866385 4.932338 4.940618 6.262080 6.275306 3.819596 3.818421 7.496993 7.442706 2.529617 2.531361 1.787374 1.787340 0.000000 2.565219 2.401634 3.336098 6.050918 4.748825 7.320305 3.513946 8.623482 2.178461 9.893746 1.099508 2.161580 3.902070 4.646795 6.186135 6.243474 4.954927 4.858792 7.402039 7.459119 3.794315 3.741317 8.712807 8.758157 9.994038 10.036028 10.802968 0.000000 3.224147 3.123418 2.778939 5.199012 4.242375 6.650838 2.741165 7.745030 2.176489 9.152745 1.105952 2.135380 4.436752 5.338800 5.133167 5.254090 4.729473 4.564225 6.874461 6.970184 2.826471 2.582781 7.697029 7.778524 9.353120 9.422354 9.947596 1.808711 0.000000 5.740559 2.126465 2.447056 7.638713 6.753216 8.894848 5.594819 9.936646 5.049284 11.226058 4.051248 2.578466 1.104086 2.192187 8.080471 7.173810 6.519384 7.477103 9.462936 8.707856 4.893927 6.140417 10.278677 9.584496 11.716395 11.110425 11.997950 4.382936 4.475308 0.000000 5.936406 2.056330 3.758885 8.738781 7.622136 9.953916 6.475481 11.145299 5.536804 12.386329 4.427396 3.274408 1.101431 2.197935 9.177683 8.448658 7.351583 8.153097 10.372582 9.742232 6.022552 7.027641 11.489296 10.920419 12.762811 12.252186 13.239991 4.300955 5.017190 1.811072 0.000000 6.379779 3.444039 4.185611 8.561287 7.556888 9.519416 6.795588 10.663427 6.120024 11.726304 5.558634 4.212208 2.168515 1.105794 9.258524 8.143700 6.964800 8.220521 10.054212 9.047804 6.205156 7.626331 11.228511 10.334786 12.200167 11.380120 12.570242 5.705615 6.331792 2.558292 2.538350 0.000000 4.887645 2.799982 2.925622 6.794065 5.794135 7.735058 5.131609 8.903195 4.589228 9.972055 4.325544 3.064141 2.182698 1.102884 7.525284 6.414594 5.184356 6.489709 8.267675 7.281262 4.562529 6.039078 9.470499 8.620564 10.426684 9.658714 10.833770 4.682255 5.151441 2.516678 3.111548 1.788491 0.000000 5.046207 2.716354 4.053244 7.950976 6.722138 8.870269 6.020276 10.176048 5.057683 11.202225 4.629565 3.628568 2.182542 1.103345 8.634344 7.759968 6.131768 7.190032 9.229037 8.428864 5.703911 6.883657 10.714048 10.031083 11.526828 10.893598 12.137141 4.556653 5.585503 3.107782 2.551258 1.790162 1.795059 0.000000 C11H20O3 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 0 180.11589999999995 AuxInfo=1/0/N:10,14,8,13,6,4,5,7,11,9,12,1,3,2/CRV:10.3,11.3,12.1,13.1/rA:34O1OO1CCCCCC3CCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s1s7;s8;s9;s2s3s11;s2;s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3388914 0.1877113 0.1787378 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= 7750 NPrTT= 38580 LenC2= 6601 LenP2D= 21079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.10D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 173 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -655.582500655441 -655.713523236669 -0.131022581228 -655.811468065820 -0.097944829150 -655.147442107936 0.664025957884 -655.947422152489 -0.799980044553 -655.994849289316 -0.047427136827 -655.999105750830 -0.004256461515 -655.999340799086 -0.000235048256 -655.999357661153 -0.000016862067 -655.999603694462 -0.000246033308 -655.999603704977 -0.000000010515 -655.999603795889 -0.000000090912 -655.999603863552 -0.000000067663 -655.999603876013 -0.000000012461 -655.999603876683 -0.000000000670 -655.999603876771 -0.000000000088 -655.999603876785 -0.000000000014 -655.999603877 17 6.527128458070e+02 -3.265533986119e+03 1.089268196604e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773257. IVT= 118282 IEndB= 118282 NGot= 939524096 MDV= 806715620 LenX= 806715620 LenY= 806682779 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= 16290 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135664944. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 6.88D-15 1.00D-09 XBig12= 1.37D+02 4.10D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 6.88D-15 1.00D-09 XBig12= 4.62D+01 2.58D+00. 102 vectors produced by pass 2 Test12= 6.88D-15 1.00D-09 XBig12= 7.21D-02 2.39D-02. 102 vectors produced by pass 3 Test12= 6.88D-15 1.00D-09 XBig12= 2.08D-05 3.75D-04. 46 vectors produced by pass 4 Test12= 6.88D-15 1.00D-09 XBig12= 1.10D-09 2.91D-06. 3 vectors produced by pass 5 Test12= 6.88D-15 1.00D-09 XBig12= 4.21D-14 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 457 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.597 3.815 114.801 1.869 -2.854 112.834 210.402 1.497 195.495 10.289 -24.415 211.311 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1419.400S Thu Feb 1 07:03:11 2018 -18.81429 -18.76970 -18.76504 -10.04175 -10.00049 -9.96221 -9.92569 -9.90490 -9.89823 -9.88931 -9.88721 -9.88578 -9.88371 -9.87694 -1.01557 -0.96116 -0.93856 -0.73575 -0.72386 -0.70318 -0.68691 -0.64746 -0.59992 -0.58128 -0.53018 -0.51022 -0.50846 -0.47852 -0.46194 -0.43802 -0.42999 -0.42458 -0.40586 -0.40133 -0.39063 -0.39006 -0.37037 -0.36547 -0.36077 -0.35466 -0.34322 -0.33667 -0.33427 -0.32704 -0.32243 -0.30613 -0.29966 -0.29924 -0.28150 -0.27944 -0.27117 -0.26999 -0.26439 -0.23778 -0.20810 -0.07693 -0.04902 0.04474 0.07754 0.08514 0.09259 0.09603 0.10291 0.10916 0.11984 0.12756 0.13498 0.14355 0.14650 0.14715 0.15256 0.15666 0.15828 0.16538 0.16860 0.17275 0.18090 0.18196 0.19087 0.19183 0.19262 0.20459 0.21236 0.21359 0.22599 0.23229 0.23836 0.24678 0.25125 0.25472 0.26055 0.27351 0.27800 0.28095 0.28364 0.29779 0.30059 0.30536 0.31141 0.33243 0.33850 0.34781 0.35446 0.36207 0.37468 0.38239 0.39748 0.39823 0.41315 0.43450 0.43526 0.45039 0.46704 0.48008 0.48376 0.49198 0.49882 0.50978 0.51970 0.53171 0.54726 0.56792 0.63978 0.67851 0.69917 0.70831 0.76350 0.78492 0.79834 0.82753 0.83275 0.84297 0.85554 0.86641 0.89612 0.91163 0.92167 0.93808 0.96640 0.98617 0.99563 1.00049 1.00668 1.02553 1.03758 1.06176 1.08098 1.08399 1.08624 1.09283 1.11763 1.12733 1.13829 1.15378 1.16721 1.17686 1.19534 1.21317 1.25603 1.27248 1.35391 1.38410 1.51169 1.62428 1.68776 1.70820 22.35987 22.48056 22.48305 22.52319 22.57994 22.60717 22.61969 22.62492 22.65995 22.68258 22.68815 41.49061 41.51804 41.53913 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 O 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 -0.190160 -0.252433 -0.251200 -0.360246 -0.374439 -0.353174 -0.511958 -0.355719 0.198416 -0.695749 -0.600012 0.277507 -0.267414 -0.658762 0.183413 0.191563 0.210228 0.217622 0.189678 0.190198 0.283654 0.228946 0.193924 0.195052 0.210211 0.210364 0.215090 0.274074 0.240013 0.236188 0.226198 0.217668 0.247188 0.234073 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 O O O C C C C C C C C C C C -0.190160 -0.252433 -0.251200 0.014730 0.053411 0.026701 0.000641 0.033258 0.198416 -0.060084 -0.085926 0.277507 0.194972 0.040167 0.00000 4.65464370e-01 2.57179022e-01 -6.45084605e-01 1.62596958e+02 3.81518002e+00 1.14800689e+02 1.86930195e+00 -2.85376189e+00 1.12834448e+02 -14.9530 -6.7962 -0.0004 0.0008 0.0008 5.2984 9.2102 20.5781 28.6955 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.7594 19.3476 28.5635 49.1336 57.0368 72.2369 78.7321 97.4839 112.5690 134.0022 166.3350 176.8458 197.4054 228.7417 231.0693 288.0678 313.8397 359.2128 413.0134 436.0322 450.3579 484.4745 547.5886 628.6804 685.2887 720.6861 733.9227 763.8449 794.5522 811.4377 833.7882 871.3014 890.1719 901.2110 929.6327 977.3647 1008.8613 1012.3256 1034.5277 1068.6758 1070.2761 1082.1305 1096.1855 1100.3257 1119.1186 1133.0349 1156.9614 1187.9853 1208.8595 1230.1627 1242.5877 1268.4353 1276.7390 1279.7930 1286.4550 1287.7830 1294.0055 1334.4223 1354.1316 1354.9401 1362.1459 1387.8746 1393.3659 1430.1695 1438.4075 1457.4502 1461.5768 1463.1599 1463.7626 1471.7087 1476.4868 1480.0598 1484.0462 1487.3394 1619.4990 1641.7668 2946.8296 2950.5623 2956.1595 2967.4479 2971.6434 2988.0528 2989.6468 2995.2994 2997.2383 3005.0430 3019.4963 3029.7717 3031.8456 3054.1639 3068.3626 3070.7420 3090.8092 3095.6314 3121.8013 3125.1105 2.3451 2.4970 4.1066 4.1037 3.3575 2.9958 3.6958 2.3504 2.2759 2.2206 3.4325 3.0794 1.8296 1.1221 2.2747 2.7407 3.1103 3.0877 4.1294 2.7875 2.5046 2.8872 5.0137 3.6040 2.7978 1.1288 1.2620 1.8353 1.7957 1.3650 2.7775 1.6689 1.8849 2.2371 2.3591 1.2554 2.6946 3.6884 3.3025 1.9080 2.6524 2.0820 2.1400 1.5082 2.5740 3.1062 1.6598 1.6654 1.4863 1.3557 1.3421 1.3427 1.1268 1.2376 1.1099 1.2773 1.1663 1.5077 1.3705 1.5364 1.7518 1.2173 1.2299 1.0917 1.0953 1.0951 1.0707 1.0453 1.0726 1.0741 1.0426 1.0779 1.0515 1.0873 8.5581 8.4393 1.0630 1.0593 1.0588 1.0592 1.0364 1.0922 1.0651 1.0361 1.0941 1.1014 1.0623 1.1041 1.0596 1.1032 1.1008 1.0993 1.0976 1.1029 1.1064 1.0999 0.0000 0.0006 0.0020 0.0058 0.0064 0.0092 0.0135 0.0132 0.0170 0.0235 0.0560 0.0567 0.0420 0.0346 0.0716 0.1340 0.1805 0.2347 0.4150 0.3123 0.2993 0.3993 0.8858 0.8393 0.7741 0.3454 0.4005 0.6309 0.6679 0.5295 1.1377 0.7465 0.8800 1.0705 1.2012 0.7066 1.6159 2.2270 2.0825 1.2839 1.7901 1.4364 1.5151 1.0758 1.8994 2.3495 1.3090 1.3848 1.2797 1.2088 1.2210 1.2728 1.0822 1.1943 1.0822 1.2480 1.1506 1.5818 1.4806 1.6619 1.9151 1.3815 1.4069 1.3156 1.3352 1.3705 1.3477 1.3185 1.3540 1.3707 1.3391 1.3911 1.3644 1.4172 13.2247 13.4023 5.4384 5.4336 5.4515 5.4954 5.3922 5.7454 5.6087 5.4769 5.7907 5.8598 5.7064 5.9715 5.7385 6.0632 6.1061 6.1071 6.1780 6.2268 6.3526 6.3289 0.6442 0.7479 1.3222 3.2066 0.5585 1.1978 2.1108 0.3805 0.7729 0.7389 0.7811 3.1477 8.8388 0.0037 0.3807 6.4609 8.9927 4.1938 2.4361 7.9874 4.4593 0.3315 9.8594 7.1346 7.2066 11.9251 4.1317 3.5086 8.9665 4.0858 1.3517 2.8201 3.1431 12.8892 5.9418 0.7260 52.6722 4.0650 12.0704 97.6379 0.5484 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