Gaussian 09 GINC-KIMIK2035 CBGUSER 000221908 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.11649999999997 0 1 AuxInfo=1/0/N:11,12,13,7,8,4,5,6,9,10,3,1,2/E:(2,3)(4,5)(6,7)(9,10)(12,13)/rA:33OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;s4s6;s5s6;s1;s2s9;s6;s9;s10;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24931.inp" -scrdir="/scratch/" chk=000221908.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 000221908 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 1 1 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 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 3 9 3 10 4 5 7 14 15 8 16 17 7 8 11 18 19 20 21 22 10 12 23 13 24 25 26 27 28 29 30 31 32 33 1.4522 1.4461 1.4448 1.4468 1.5304 1.5303 1.5304 1.1083 1.1067 1.5305 1.1069 1.1082 1.5424 1.5424 1.5321 1.1175 1.105 1.1086 1.1087 1.105 1.5518 1.5202 1.1102 1.5202 1.1104 1.0958 1.0952 1.0953 1.0992 1.0942 1.0973 1.0942 1.0971 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 3 1 1 1 2 2 4 3 3 3 7 7 14 3 3 3 8 8 16 7 7 7 8 8 11 4 4 4 6 6 19 5 5 5 6 6 21 1 1 1 10 10 12 2 2 2 9 9 13 6 6 6 25 25 26 9 9 9 28 28 29 10 10 10 31 31 32 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 10 2 4 5 4 5 5 7 14 15 14 15 15 8 16 17 16 17 17 8 11 18 11 18 18 6 19 20 19 20 20 6 21 22 21 22 22 10 12 23 12 23 23 9 13 24 13 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 111.1332 111.1197 105.6886 106.6366 108.7013 111.0573 108.6187 115.641 111.4896 108.5781 109.3558 110.9871 110.2619 105.9994 111.6468 109.3305 108.3985 110.2025 111.0065 106.0801 109.678 110.6209 108.6405 110.619 108.6424 108.5847 111.386 109.7747 109.346 110.2268 109.7565 106.2138 111.4078 109.3295 109.7859 109.7655 110.2268 106.1857 104.2127 109.0454 103.7967 113.4202 113.6869 111.8183 104.2648 109.2698 103.5632 113.4391 113.6989 111.7465 111.7962 111.3717 111.3671 107.3632 107.3541 107.3499 110.2576 111.953 111.8359 107.9598 106.3879 108.2123 111.9258 111.9588 110.1908 108.1684 107.9553 106.406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 9 9 9 3 3 3 10 10 10 3 3 3 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 8 8 8 11 11 11 18 18 18 7 7 7 11 11 11 18 18 18 7 7 7 8 8 8 18 18 18 1 1 1 12 12 12 23 23 23 1 1 1 10 10 10 23 23 23 2 2 2 9 9 9 24 24 24 1 1 1 1 1 1 2 2 2 2 2 2 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 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 3 3 3 9 9 9 3 3 3 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 4 5 10 12 23 1 4 5 9 13 24 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 6 19 20 6 19 20 6 19 20 6 21 22 6 21 22 6 21 22 4 19 20 4 19 20 4 19 20 5 21 22 5 21 22 5 21 22 25 26 27 25 26 27 25 26 27 2 13 24 2 13 24 2 13 24 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 5.2838 123.5415 -111.1513 -15.0071 106.4056 -134.2774 7.7799 -107.4846 124.2711 -16.5911 104.9878 -135.797 168.7178 46.1428 -69.0883 -76.6077 160.8173 45.5861 47.7454 -74.8296 169.9392 -167.4413 70.3531 -44.8625 78.0211 -44.1845 -159.4001 -47.5895 -169.7951 74.9893 -52.9793 -175.3479 68.5033 68.2024 -54.1663 -170.3151 -174.6494 62.982 -53.1668 52.6023 -68.8946 174.9935 174.3056 52.8087 -63.3033 -68.4716 170.0315 53.9195 59.1536 -178.7386 -62.0897 -178.5592 -56.4514 60.1975 -59.461 62.6468 179.2957 -58.9193 62.3237 178.9438 178.7924 -59.9646 56.6555 59.6941 -179.0629 -62.4428 -60.8525 59.2552 179.0544 60.8823 -179.0099 -59.2107 -179.9845 -59.8768 59.9225 18.7495 -100.0253 130.8271 -99.7109 141.5143 12.3668 131.0677 12.2929 -116.8546 51.5671 171.7748 -66.5887 167.1993 -72.593 49.0434 -62.6351 57.5726 179.209 170.255 -68.0965 50.1163 -73.8913 47.7572 165.9699 56.2432 177.8917 -63.8956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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= 7021 NPrTT= 34786 LenC2= 6679 LenP2D= 22659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.65D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00264 0.00343 0.00410 0.00496 0.00518 0.00525 0.00613 0.01188 0.01860 0.02048 0.03634 0.03776 0.03810 0.03898 0.03999 0.04477 0.04770 0.04799 0.04863 0.04901 0.05297 0.05441 0.05507 0.05531 0.05558 0.05639 0.05700 0.05741 0.05887 0.05947 0.06737 0.07117 0.07877 0.08097 0.08131 0.08175 0.08235 0.08371 0.08803 0.09188 0.11153 0.12120 0.12994 0.13546 0.14470 0.15632 0.15927 0.15995 0.16000 0.16000 0.16002 0.16014 0.16028 0.16071 0.16858 0.17252 0.17506 0.18198 0.20819 0.24523 0.27239 0.27268 0.28029 0.28991 0.29253 0.29610 0.29959 0.30557 0.31057 0.31833 0.32567 0.32594 0.32716 0.32744 0.32780 0.32807 0.32997 0.33080 0.33136 0.33183 0.33404 0.33764 0.33833 0.34064 0.34126 0.34212 0.34227 0.34332 0.34432 0.34437 0.35462 0.37526 0.39114 RFO step: Lambda=-1.96037529D-07. 1 2 3 0.00120532 0.00000101 0.00000000 0.00000977 0.00000973 0.00000973 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 2.80423 2.80999 2.81576 2.81075 2.90824 2.90926 2.92332 2.09331 2.08713 2.92304 2.08697 2.09329 2.93038 2.93001 2.91627 2.10316 2.09302 2.09519 2.09443 2.09302 2.93514 2.90262 2.08837 2.90292 2.08886 2.09244 2.09073 2.09069 2.08549 2.09144 2.08651 2.09140 2.08670 2.08562 1.89834 1.89612 1.84468 1.89203 1.94629 1.94025 1.88986 1.94842 1.94310 1.87922 1.90187 1.92604 1.93638 1.87500 1.94287 1.90437 1.87824 1.93565 1.92171 1.87896 1.91359 1.94468 1.88294 1.94579 1.88218 1.89238 1.95825 1.91310 1.90013 1.92118 1.89850 1.87041 1.95153 1.90105 1.91424 1.90226 1.92129 1.87157 1.79823 1.95764 1.83375 1.99056 1.94503 1.92894 1.80070 1.95574 1.83400 1.99026 1.94591 1.92777 1.93071 1.94391 1.94353 1.88039 1.88010 1.88256 1.92299 1.92730 1.93798 1.89010 1.89469 1.88960 1.92624 1.93993 1.92306 1.88901 1.88939 1.89499 0.20209 2.28360 -1.84779 -0.47980 1.66855 -2.51834 0.17720 -1.87213 2.26466 -0.46410 1.68443 -2.50477 3.09539 0.98205 -1.04649 -1.16748 3.00237 0.97382 0.94487 -1.16846 3.08618 -3.07314 1.06810 -0.96591 1.18765 -0.95429 -2.98830 -0.95377 -3.09572 1.15345 -0.96211 -3.10214 1.14023 1.12360 -1.01642 -3.05724 -3.08345 1.05971 -0.98111 0.97635 -1.12703 3.11276 3.10021 0.99682 -1.04657 -1.10515 3.07465 1.03125 0.96630 3.10175 -1.13698 3.12880 -1.01894 1.02552 -1.07909 1.05636 3.10082 -0.97161 1.13108 -3.10398 -3.13346 -1.03077 1.01736 1.07426 -3.10624 -1.05810 -1.07363 1.01717 3.11938 1.07053 -3.12185 -1.01965 3.13990 -1.05248 1.04972 0.56709 -1.55833 2.52696 -1.55917 2.59859 0.40070 2.52503 0.39961 -1.79829 0.88895 2.97614 -1.21082 2.92474 -1.27126 0.82497 -1.15104 0.93614 3.03238 2.96858 -1.21855 0.88291 -1.27717 0.81889 2.92035 0.93022 3.02628 -1.15544 -0.00003 -0.00005 0.00000 -0.00004 0.00007 -0.00007 -0.00005 -0.00001 0.00000 -0.00002 0.00004 -0.00002 0.00002 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00006 -0.00003 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00004 -0.00003 0.00005 0.00003 -0.00006 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00004 0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00005 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00003 0.00000 0.00001 0.00002 0.00001 -0.00004 -0.00004 0.00000 0.00002 0.00004 -0.00004 -0.00004 -0.00004 0.00002 0.00003 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00002 -0.00001 -0.00001 0.00005 0.00002 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00010 -0.00004 -0.00019 0.00000 -0.00008 -0.00024 -0.00014 0.00001 0.00005 -0.00012 0.00011 0.00001 0.00002 0.00006 -0.00005 -0.00001 0.00001 0.00007 0.00007 0.00000 0.00001 -0.00004 0.00003 0.00004 -0.00003 0.00003 0.00003 0.00003 0.00003 -0.00001 0.00014 0.00001 0.00007 0.00003 -0.00004 0.00002 0.00003 0.00007 -0.00021 0.00004 -0.00012 0.00018 0.00015 -0.00003 -0.00030 0.00028 -0.00015 0.00004 0.00007 -0.00037 0.00003 -0.00004 0.00023 0.00009 0.00002 0.00005 -0.00006 0.00005 -0.00003 -0.00004 -0.00003 -0.00014 0.00009 0.00016 -0.00001 -0.00007 0.00006 0.00009 -0.00025 0.00005 0.00014 -0.00010 -0.00010 -0.00017 0.00030 -0.00007 -0.00013 0.00018 -0.00002 0.00017 0.00006 -0.00001 -0.00020 0.00001 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0.00036 -0.00035 -0.00018 -0.00022 -0.00004 0.00014 0.00010 -0.00019 -0.00002 -0.00006 0.00015 -0.00003 -0.00014 -0.00011 -0.00029 -0.00039 0.00016 -0.00002 -0.00013 0.00000 -0.00003 -0.00007 -0.00008 -0.00011 -0.00016 -0.00009 -0.00011 -0.00016 0.00004 0.00007 0.00002 0.00022 0.00025 0.00020 0.00026 0.00029 0.00024 0.00010 0.00030 0.00019 0.00008 0.00028 0.00017 0.00018 0.00038 0.00026 -0.00007 -0.00001 -0.00018 -0.00007 -0.00001 -0.00018 -0.00015 -0.00009 -0.00027 -0.00001 -0.00004 0.00001 -0.00012 -0.00015 -0.00010 -0.00007 -0.00010 -0.00005 0.00034 0.00038 0.00024 0.00023 0.00026 0.00012 0.00011 0.00014 0.00000 -0.00087 -0.00095 -0.00106 -0.00073 -0.00081 -0.00092 -0.00069 -0.00077 -0.00088 -0.00209 -0.00209 -0.00195 -0.00207 -0.00207 -0.00194 -0.00212 -0.00212 -0.00198 -0.00016 -0.00003 -0.00003 -0.00004 0.00020 -0.00012 -0.00025 -0.00004 0.00006 -0.00013 0.00011 -0.00008 0.00004 0.00001 -0.00010 0.00003 0.00003 0.00001 0.00002 0.00006 0.00037 -0.00008 0.00001 0.00007 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00003 0.00006 0.00002 0.00002 0.00000 -0.00027 -0.00014 0.00034 0.00018 -0.00040 -0.00018 -0.00012 0.00018 0.00011 0.00000 -0.00028 0.00015 -0.00004 0.00005 0.00008 -0.00028 -0.00005 0.00005 0.00003 0.00017 -0.00011 0.00011 -0.00007 0.00008 -0.00003 0.00002 0.00012 0.00002 -0.00001 0.00001 -0.00009 -0.00006 0.00015 0.00015 -0.00014 -0.00004 0.00001 -0.00014 -0.00005 -0.00017 0.00010 0.00008 -0.00022 0.00023 0.00003 0.00009 0.00002 0.00008 -0.00040 0.00018 0.00003 -0.00006 -0.00002 0.00001 -0.00001 0.00005 0.00013 -0.00040 0.00009 0.00001 0.00002 0.00016 -0.00018 0.00002 -0.00004 0.00013 0.00000 0.00008 0.00096 0.00103 0.00112 -0.00063 -0.00066 -0.00041 -0.00087 -0.00119 -0.00122 0.00050 0.00066 0.00093 -0.00080 -0.00105 -0.00097 -0.00038 -0.00063 -0.00055 -0.00054 -0.00079 -0.00071 0.00047 0.00055 0.00052 0.00036 0.00044 0.00042 0.00055 0.00063 0.00060 0.00026 0.00015 0.00021 0.00043 0.00032 0.00038 0.00056 0.00045 0.00052 -0.00018 -0.00032 -0.00016 -0.00045 -0.00059 -0.00043 -0.00018 -0.00032 -0.00016 0.00001 0.00012 0.00001 0.00010 0.00022 0.00010 0.00014 0.00025 0.00014 -0.00003 0.00021 0.00003 -0.00014 0.00010 -0.00008 -0.00020 0.00005 -0.00013 -0.00019 -0.00019 -0.00019 -0.00020 -0.00021 -0.00020 -0.00018 -0.00018 -0.00017 0.00016 0.00000 0.00003 0.00036 0.00020 0.00023 0.00017 0.00000 0.00004 -0.00069 -0.00085 -0.00086 -0.00082 -0.00097 -0.00099 -0.00086 -0.00102 -0.00103 -0.00270 -0.00264 -0.00256 -0.00255 -0.00250 -0.00241 -0.00288 -0.00283 -0.00274 2.80406 2.80995 2.81573 2.81071 2.90844 2.90914 2.92307 2.09327 2.08719 2.92290 2.08709 2.09321 2.93042 2.93002 2.91617 2.10319 2.09306 2.09520 2.09445 2.09308 2.93550 2.90254 2.08838 2.90299 2.08882 2.09245 2.09074 2.09071 2.08550 2.09147 2.08656 2.09142 2.08672 2.08562 1.89807 1.89598 1.84501 1.89222 1.94588 1.94008 1.88974 1.94860 1.94321 1.87922 1.90159 1.92619 1.93634 1.87506 1.94295 1.90409 1.87819 1.93570 1.92175 1.87914 1.91347 1.94479 1.88287 1.94587 1.88215 1.89240 1.95837 1.91312 1.90012 1.92119 1.89842 1.87035 1.95168 1.90120 1.91410 1.90222 1.92131 1.87143 1.79818 1.95747 1.83386 1.99063 1.94481 1.92917 1.80073 1.95582 1.83402 1.99034 1.94552 1.92794 1.93074 1.94385 1.94351 1.88040 1.88009 1.88261 1.92312 1.92690 1.93807 1.89011 1.89471 1.88975 1.92606 1.93995 1.92302 1.88914 1.88938 1.89507 0.20305 2.28462 -1.84667 -0.48043 1.66789 -2.51875 0.17634 -1.87332 2.26344 -0.46360 1.68509 -2.50384 3.09459 0.98100 -1.04746 -1.16787 3.00173 0.97327 0.94433 -1.16925 3.08547 -3.07267 1.06865 -0.96539 1.18802 -0.95385 -2.98789 -0.95322 -3.09509 1.15406 -0.96185 -3.10199 1.14044 1.12403 -1.01610 -3.05686 -3.08289 1.06016 -0.98059 0.97617 -1.12735 3.11260 3.09976 0.99624 -1.04700 -1.10534 3.07433 1.03109 0.96631 3.10187 -1.13697 3.12890 -1.01873 1.02562 -1.07895 1.05661 3.10096 -0.97164 1.13129 -3.10395 -3.13360 -1.03067 1.01728 1.07407 -3.10619 -1.05824 -1.07382 1.01698 3.11919 1.07033 -3.12206 -1.01985 3.13973 -1.05266 1.04955 0.56725 -1.55833 2.52699 -1.55882 2.59878 0.40092 2.52520 0.39961 -1.79825 0.88826 2.97529 -1.21168 2.92393 -1.27223 0.82399 -1.15190 0.93512 3.03134 2.96588 -1.22119 0.88035 -1.27973 0.81639 2.91793 0.92734 3.02346 -1.15819 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000019 0.007833 0.001205 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.096857e-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 R34 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 3 9 3 10 4 5 7 14 15 8 16 17 7 8 11 18 19 20 21 22 10 12 23 13 24 25 26 27 28 29 30 31 32 33 1.4839 1.487 1.49 1.4874 1.539 1.5395 1.547 1.1077 1.1045 1.5468 1.1044 1.1077 1.5507 1.5505 1.5432 1.1129 1.1076 1.1087 1.1083 1.1076 1.5532 1.536 1.1051 1.5362 1.1054 1.1073 1.1064 1.1063 1.1036 1.1067 1.1041 1.1067 1.1042 1.1037 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 3 3 1 1 1 2 2 4 3 3 3 7 7 14 3 3 3 8 8 16 7 7 7 8 8 11 4 4 4 6 6 19 5 5 5 6 6 21 1 1 1 10 10 12 2 2 2 9 9 13 6 6 6 25 25 26 9 9 9 28 28 29 10 10 10 31 31 32 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 10 2 4 5 4 5 5 7 14 15 14 15 15 8 16 17 16 17 17 8 11 18 11 18 18 6 19 20 19 20 20 6 21 22 21 22 22 10 12 23 12 23 23 9 13 24 13 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 108.767 108.6396 105.6921 108.4053 111.514 111.1682 108.2812 111.6363 111.3317 107.6715 108.969 110.354 110.9466 107.4297 111.3182 109.1124 107.6155 110.9047 110.1061 107.6567 109.6406 111.4221 107.8845 111.4857 107.8407 108.4253 112.1994 109.6123 108.8696 110.0756 108.7763 107.1665 111.8146 108.9223 109.6778 108.9914 110.082 107.2329 103.0308 112.1648 105.0664 114.0505 111.4419 110.5201 103.1727 112.0554 105.0804 114.0337 111.4927 110.453 110.6213 111.378 111.3561 107.7385 107.7216 107.8626 110.1794 110.4262 111.0383 108.2946 108.5576 108.266 110.3651 111.1498 110.1831 108.2323 108.2539 108.5748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 9 9 9 3 3 3 10 10 10 3 3 3 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 8 8 8 11 11 11 18 18 18 7 7 7 11 11 11 18 18 18 7 7 7 8 8 8 18 18 18 1 1 1 12 12 12 23 23 23 1 1 1 10 10 10 23 23 23 2 2 2 9 9 9 24 24 1 1 1 1 1 1 2 2 2 2 2 2 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 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 3 3 3 9 9 9 3 3 3 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 4 5 10 12 23 1 4 5 9 13 24 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 6 19 20 6 19 20 6 19 20 6 21 22 6 21 22 6 21 22 4 19 20 4 19 20 4 19 20 5 21 22 5 21 22 5 21 22 25 26 27 25 26 27 25 26 27 2 13 24 2 13 24 2 13 24 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 11.5791 130.8404 -105.8706 -27.4903 95.6009 -144.2903 10.153 -107.2652 129.7557 -26.5911 96.5108 -143.5126 177.3526 56.2676 -59.9595 -66.8919 172.023 55.7959 54.1373 -66.9477 176.8252 -176.078 61.1976 -55.3427 68.0476 -54.6767 -171.217 -54.6473 -177.3716 66.0881 -55.1249 -177.7394 65.3302 64.3778 -58.2367 -175.1671 -176.6685 60.717 -56.2134 55.9409 -64.5743 178.3479 177.6291 57.1138 -59.964 -63.3205 176.1643 59.0865 55.3651 177.717 -65.144 179.2672 -58.381 58.758 -61.8271 60.5247 177.6637 -55.669 64.8059 -177.8447 -179.5338 -59.0589 58.2905 61.5507 -177.9743 -60.6249 -61.5145 58.2797 178.727 61.3368 -178.869 -58.4217 179.9032 -60.3027 60.1446 32.492 -89.2858 144.7843 -89.3341 148.8881 22.9582 144.6735 22.8957 -103.0342 50.9332 170.5201 -69.3747 167.5755 -72.8377 47.2675 -65.9497 53.6371 173.7423 170.0869 -69.8177 50.5869 -73.1765 46.9189 167.3235 53.2979 173.3933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 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3.218497 3.295315 4.714131 3.660729 6.053473 5.815951 5.001033 1.536001 2.591587 7.394974 0.000000 3.215155 2.507599 3.306090 3.688248 4.718515 5.712821 4.585109 5.438873 2.591475 1.536160 6.809886 3.895197 0.000000 2.634251 3.431246 2.151865 1.107734 2.818985 2.862063 2.193672 3.396808 4.011453 4.210220 4.282171 5.068290 4.512008 0.000000 2.683553 2.706346 2.166406 1.104463 3.493278 3.531486 2.198753 3.970851 3.553188 3.227577 4.748478 4.920239 3.045835 1.783212 0.000000 2.754310 2.644470 2.168670 3.494501 1.104380 3.526968 3.971098 2.198027 3.234797 3.520618 4.748128 3.043127 4.897396 3.814003 4.314412 0.000000 2.685912 3.399187 2.151585 2.810872 1.107720 2.842239 3.376681 2.190356 3.851393 4.353637 4.265182 4.080143 5.417467 2.629616 3.809475 1.785724 0.000000 4.474290 4.356548 3.357494 2.806445 2.795992 1.112946 2.168707 2.167960 5.722409 5.669895 2.169309 6.343856 6.308526 2.645225 3.824425 3.811476 2.618016 0.000000 4.630274 4.064192 3.503673 2.184034 3.978878 2.193279 1.107580 3.501840 5.685888 5.194165 2.793139 6.783485 5.216114 2.516904 2.540133 5.021227 4.204990 2.506931 0.000000 4.177914 2.759539 2.824580 2.175259 3.374534 2.177315 1.108727 2.800770 4.861172 4.014835 2.776380 5.852879 4.195740 3.098170 2.500557 4.192075 4.051166 3.083036 1.783506 0.000000 4.200280 2.706304 2.818795 3.372052 2.175516 2.179651 2.800839 1.108324 4.714269 4.145778 2.783061 5.010573 5.133947 4.062085 4.180933 2.506041 3.096441 3.084155 3.814688 2.610003 0.000000 4.674750 4.011212 3.504609 3.986063 2.184744 2.193191 3.501966 1.107578 5.486734 5.371821 2.793574 5.557245 6.473753 4.230720 5.023762 2.535478 2.519434 2.506845 4.354116 3.813123 1.783943 0.000000 2.070437 3.295247 3.258494 4.132822 4.364424 6.249030 5.508804 5.680927 1.105120 2.211040 7.662527 2.184178 2.653029 4.447421 3.873070 4.280659 4.678966 6.492479 6.245655 5.580643 5.748543 6.505998 0.000000 3.294114 2.071156 3.259384 4.372772 4.119632 5.709495 5.093302 4.871210 2.211872 1.105375 6.764262 2.654530 2.183658 5.216001 4.262604 3.817331 5.003476 6.393500 6.027563 4.643915 4.385085 5.703392 2.858854 0.000000 6.090946 4.626039 4.615381 4.255632 4.254627 2.193446 2.824648 2.824292 6.833459 6.077520 1.107270 7.432728 6.582285 4.835706 4.930422 4.935301 4.822683 3.098131 3.166287 2.588259 2.594432 3.164280 7.734172 6.448740 0.000000 6.418901 5.506629 5.065215 4.258219 4.759489 2.202345 2.809975 3.526670 7.451627 6.916801 1.106366 8.198878 7.273356 4.487359 4.945322 5.670368 4.967008 2.525976 2.591135 3.124750 3.805407 3.809285 8.235266 7.510652 1.787895 0.000000 6.432563 5.491898 5.066075 4.764690 4.255907 2.202054 3.525932 2.811856 7.390903 6.973594 1.106347 7.811464 7.678594 4.988361 5.672603 4.943921 4.473508 2.524607 3.808069 3.799751 3.133517 2.592849 8.318439 7.407450 1.787688 1.788561 0.000000 2.703765 4.023159 3.721421 5.063713 3.893248 6.382166 6.258375 5.358906 2.178694 3.529208 7.793763 1.103591 4.735976 5.185694 5.350658 3.293169 4.017792 6.489008 7.179867 6.469565 5.569237 5.797846 2.564985 3.736393 7.971329 8.573852 8.133420 0.000000 3.457763 3.893886 4.246781 5.627591 4.695196 7.027662 6.711616 5.950631 2.184204 2.957804 8.315822 1.106742 4.094183 6.053318 5.699518 4.022861 5.176532 7.388080 7.675238 6.629206 5.825705 6.508885 2.491676 2.698241 8.258085 9.131829 8.752887 1.791532 0.000000 2.859281 2.962437 3.162831 4.691425 3.154910 5.569591 5.550508 4.332889 2.189992 2.769690 6.802608 1.104132 4.264061 5.128894 5.077356 2.316264 3.728929 5.941067 6.596110 5.528650 4.256013 4.779420 3.104028 2.645176 6.788880 7.696801 7.124984 1.792380 1.791647 0.000000 3.893851 3.456049 4.256639 4.725034 5.628017 6.799004 5.687032 6.447318 2.959588 2.183553 7.906631 4.094874 1.106723 5.467706 4.043006 5.676093 6.294710 7.371303 6.296037 5.293940 6.119751 7.449084 2.700706 2.487881 7.655729 8.379243 8.760469 4.926826 4.014133 4.626976 0.000000 2.960455 2.863020 3.180716 3.194715 4.707363 5.521211 4.266238 5.482288 2.769027 2.191618 6.695375 4.263277 1.104235 3.865545 2.353346 5.079996 5.227639 5.972344 4.738490 4.086025 5.370670 6.543782 2.640428 3.104610 6.613564 7.032823 7.605432 4.912926 4.625548 4.732914 1.791335 0.000000 4.017575 2.699641 3.731386 3.917008 5.069177 5.652078 4.460417 5.488782 3.528849 2.178936 6.541522 4.736618 1.103663 4.879543 3.259245 5.311957 5.876253 6.386075 5.028223 3.839795 5.023100 6.546317 3.734917 2.566062 6.165794 6.961614 7.463546 5.648830 4.926785 4.914598 1.791115 1.792714 0.000000 1.5386356 0.4981651 0.4436849 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= 168 168 168 168 168 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 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= 7021 NPrTT= 34786 LenC2= 6678 LenP2D= 22655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.61D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 168 168 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -580.502183878324 -580.607390263790 -0.105206385467 -580.834517553392 -0.227127289601 -580.836674626368 -0.002157072976 -580.840570426810 -0.003895800442 -580.840664786682 -0.000094359872 -580.840670858189 -0.000006071507 -580.840616327342 0.000054530847 -580.840616659965 -0.000000332622 -580.840616670126 -0.000000010161 -580.840616756218 -0.000000086092 -580.840616759185 -0.000000002968 -580.840616759412 -0.000000000227 -580.840616759429 -0.000000000017 -580.840616759414 0.000000000015 -580.840616759 15 5.784020416634e+02 -3.162579270056e+03 1.098942508134e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.00860661e-01 -1.42174767e-01 -3.45096969e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 -0.002753424 0.016889653 0.014513110 -0.018375422 -0.013993233 -0.014413006 -0.001931623 0.009691528 0.004213813 -0.003968796 -0.000011307 0.006089744 -0.002870412 0.006117402 -0.003318720 -0.003412540 -0.002505621 -0.001578580 -0.003126306 -0.001734436 0.003077391 -0.003129128 0.001133139 -0.003237858 0.010677032 0.001434685 -0.003738720 0.010373201 -0.006420385 0.001942091 -0.002454557 0.002746284 0.001235458 0.004989048 0.007388837 -0.002737514 0.000905991 -0.009181888 0.002467222 -0.001211339 0.000782482 -0.002979325 0.001954328 0.000869654 -0.002192012 0.002006626 -0.001490756 0.002239783 -0.001779811 -0.001663386 0.002397419 0.001456269 -0.002777856 -0.001306300 -0.001424701 0.000260627 0.001549137 -0.000324252 0.000560650 -0.002142011 -0.000435016 -0.001245989 0.001662624 -0.001331649 0.001467016 -0.000793058 0.004018714 -0.005239125 -0.005776837 0.006423839 0.002452890 0.005180236 0.002360774 -0.006328720 -0.002987291 -0.003986246 -0.000951798 0.006333680 -0.003656548 0.004501848 -0.004803389 0.001139847 0.002925648 0.002587543 0.007422498 -0.003145342 -0.001674976 -0.003830367 -0.003131273 -0.003415248 0.007969715 -0.000724251 0.000310227 -0.001000601 0.004404604 0.003910207 -0.000695145 -0.003081582 -0.002614839 0.018375422 0.005163518 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -580.850268212783 -580.850280099916 -0.000011887134 -580.850279839419 0.000000260497 -580.850280217613 -0.000000378194 -580.850280226816 -0.000000009203 -580.850280227999 -0.000000001183 -580.850280228035 -0.000000000036 -580.850280228058 -0.000000000023 -580.850280228 8 5.778389542162e+02 -3.149633408085e+03 1.092862949947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 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 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 -18.757565 -18.757557 -9.988507 -9.952379 -9.952053 -9.891785 -9.886710 -9.886424 -9.884223 -9.884162 -9.881558 -9.881267 -9.874243 -0.968964 -0.883191 -0.753756 -0.715719 -0.666313 -0.664643 -0.658150 -0.596829 -0.563460 -0.546954 -0.536053 -0.509231 -0.480298 -0.440560 -0.421680 -0.410932 -0.401005 -0.385119 -0.384623 -0.371548 -0.367964 -0.356339 -0.347600 -0.342006 -0.333787 -0.331656 -0.320909 -0.319906 -0.311043 -0.304074 -0.293251 -0.278885 -0.272803 -0.262613 -0.257242 -0.255633 -0.210717 -0.194606 0.056079 0.062060 0.088111 0.088878 0.099336 0.104371 0.122490 0.123597 0.127308 0.129441 0.134466 0.138221 0.140825 0.147569 0.151798 0.157552 0.160469 0.168383 0.174017 0.179978 0.181867 0.187452 0.191659 0.198940 0.204968 0.206241 0.216972 0.223086 0.226885 0.240354 0.243813 0.248600 0.254061 0.262619 0.271721 0.280362 0.294755 0.307902 0.311916 0.315130 0.335417 0.345543 0.352007 0.353719 0.354846 0.365540 0.366785 0.371910 0.392354 0.403183 0.415335 0.419972 0.441703 0.450001 0.453186 0.472367 0.483618 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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 H 1S 2S 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 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 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 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 H 1S|2S|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 1.13242 0.85927 0.94431 0.94122 0.92896 1.22048 1.25103 0.16147 0.43444 0.42102 1.13242 0.85929 0.94438 0.93650 1.00273 1.13430 1.26261 0.25874 0.34932 0.42249 1.17470 0.81376 0.76608 0.45959 0.79641 0.74012 0.87353 -0.05730 0.02418 0.05165 1.17428 0.81410 0.72494 0.63903 0.87927 0.91620 0.87610 0.09070 0.20596 0.15003 1.17428 0.81409 0.72549 0.63702 0.88437 0.89020 0.89654 0.09144 0.16796 0.18036 1.17434 0.81419 0.72452 0.53693 0.85955 0.88408 0.86423 -0.00392 0.09399 0.04176 1.17430 0.81422 0.72245 0.63306 0.86526 0.89201 0.90005 0.09928 0.16404 0.15048 1.17430 0.81422 0.72220 0.63505 0.86229 0.91332 0.88228 0.08649 0.17919 0.14458 1.17450 0.81400 0.74942 0.54395 0.79863 0.84342 0.89098 0.09366 0.04418 0.11638 1.17450 0.81402 0.75041 0.53656 0.69889 0.89987 0.93297 0.05001 0.05602 0.14049 1.17426 0.81430 0.72405 0.71152 0.88467 0.90599 0.91178 0.17038 0.21897 0.22951 1.17424 0.81431 0.72724 0.68712 0.91599 0.91409 0.88562 0.20512 0.21667 0.16348 1.17424 0.81431 0.72740 0.68688 0.91858 0.90337 0.89371 0.22222 0.19128 0.17412 0.51098 0.27261 0.51428 0.27850 0.51438 0.27871 0.51102 0.28005 0.51628 0.29224 0.51496 0.29279 0.51102 0.27551 0.51100 0.27390 0.51489 0.29195 0.51781 0.25948 0.51791 0.26062 0.51014 0.27853 0.51113 0.27652 0.51115 0.27637 0.50827 0.25609 0.50851 0.28341 0.51042 0.26169 0.50848 0.28305 0.51014 0.26023 0.50837 0.25711 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 H H H H H H H H H H H H H H H H H H H H -0.294628 -0.302790 0.357284 -0.470603 -0.461733 0.010327 -0.415153 -0.413918 -0.069107 -0.053728 -0.745436 -0.703892 -0.706121 0.216407 0.207216 0.206911 0.208934 0.191475 0.192249 0.213476 0.215098 0.193156 0.222706 0.221474 0.211335 0.212350 0.212478 0.235647 0.208081 0.227898 0.208467 0.229623 0.234517 0.00000 4.01935092e-01 -1.63345681e-01 -9.37899595e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0216 -0.4152 -0.2384 1.1282 -73.1235 -82.0225 -81.5715 -3.6876 -2.2250 -2.7129 5.7824 -3.1167 -2.6657 -3.6876 -2.2250 -2.7129 28.7801 8.6689 -5.1714 -1.2475 0.6344 -3.1380 -3.2766 2.6123 -3.8731 -2.1496 -2608.1448 -610.2303 -512.3336 -14.1834 -20.9228 1.0806 97.2725 -14.9907 93.3430 -542.1577 -523.8621 -191.1301 26.2326 -6.1723 -3.3098 0 -580.8502802 5.937E-9 3.187E-5 4.2990676,-2.3171834,-1.9818842,-2.7416182,-1.6542297,-2.0169606 C01[X(C11H20O2)] 0.4019351 -0.1633457 -0.09379 @ -0.000005157 0.000066287 -0.000033909 -0.000027270 -0.000056258 -0.000043518 0.000124714 -0.000003274 -0.000024844 -0.000116245 -0.000040942 0.000034258 0.000007953 0.000022749 0.000010601 -0.000054730 -0.000033883 -0.000027370 0.000061556 0.000037236 0.000020884 0.000061227 0.000002280 0.000035595 0.000027294 0.000068164 -0.000041219 -0.000077576 -0.000058187 0.000039361 0.000010362 0.000020480 -0.000000860 -0.000061372 0.000042262 0.000026536 -0.000014640 -0.000036984 0.000042864 -0.000002197 -0.000007720 -0.000001279 0.000003104 -0.000006302 -0.000009336 0.000048373 -0.000010963 -0.000019132 0.000005957 -0.000021849 0.000012497 0.000000713 0.000003602 0.000001321 -0.000013794 -0.000005716 -0.000001753 -0.000004535 0.000002464 -0.000009850 -0.000007964 0.000001782 -0.000008807 0.000004520 0.000015134 -0.000017279 0.000001815 -0.000034948 0.000014952 0.000016089 0.000046202 0.000007838 0.000001996 0.000001448 -0.000013206 0.000000719 0.000001110 -0.000004613 0.000004703 0.000008168 -0.000013115 0.000004152 0.000001734 0.000004369 0.000013176 -0.000018952 0.000039747 -0.000013777 0.000001604 -0.000003966 0.000002858 -0.000014520 -0.000015158 0.000008294 0.000003226 -0.000002029 -0.000010319 0.000004567 0.000000421 164.11649999999997 AuxInfo=1/0/N:11,12,13,7,8,4,5,6,9,10,3,1,2/E:(2,3)(4,5)(6,7)(9,10)(12,13)/rA:33OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;s4s6;s5s6;s1;s2s9;s6;s9;s10;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000221908 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:11,12,13,7,8,4,5,6,9,10,3,1,2/E:(2,3)(4,5)(6,7)(9,10)(12,13)/rA:33OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;s4s6;s5s6;s1;s2s9;s6;s9;s10;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26542.inp" -scrdir="/scratch/" chk=000221908-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 000221908 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 1 1 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 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 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 (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| 0.000230 0.000073 0.021901 0.006403 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.743901e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 898.0812387948 170 392 170 51 51 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 0 164.11649999999997 AuxInfo=1/0/N:11,12,13,7,8,4,5,6,9,10,3,1,2/E:(2,3)(4,5)(6,7)(9,10)(12,13)/rA:33OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;s4s6;s5s6;s1;s2s9;s6;s9;s10;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.370302 0.000000 1.483933 1.490035 0.000000 2.452067 2.498955 1.538977 0.000000 2.499554 2.455490 1.539515 2.546708 0.000000 4.352411 3.663289 3.002202 2.571073 2.564973 0.000000 3.836482 3.066571 2.548249 1.546954 2.972131 1.550687 0.000000 3.866935 3.025698 2.548364 2.976997 1.546804 1.550497 2.534749 0.000000 1.486980 2.382795 2.415155 3.577349 3.394372 5.404629 4.823719 4.686998 0.000000 2.380143 1.487387 2.418516 3.406286 3.571092 5.079524 4.316366 4.441033 1.553209 0.000000 5.842828 4.796158 4.431169 3.938761 3.935395 1.543224 2.556214 2.557024 6.789817 6.260944 0.000000 2.508742 3.218497 3.295315 4.714131 3.660729 6.053473 5.815951 5.001033 1.536001 2.591587 7.394974 0.000000 3.215155 2.507600 3.306091 3.688248 4.718516 5.712821 4.585109 5.438873 2.591475 1.536160 6.809886 3.895198 0.000000 2.634251 3.431246 2.151864 1.107734 2.818985 2.862063 2.193672 3.396808 4.011452 4.210220 4.282171 5.068290 4.512009 0.000000 2.683554 2.706346 2.166406 1.104463 3.493278 3.531486 2.198754 3.970851 3.553188 3.227577 4.748479 4.920239 3.045835 1.783213 0.000000 2.754310 2.644469 2.168670 3.494501 1.104379 3.526968 3.971098 2.198027 3.234796 3.520618 4.748128 3.043127 4.897397 3.814003 4.314412 0.000000 2.685912 3.399187 2.151585 2.810872 1.107720 2.842240 3.376680 2.190357 3.851392 4.353636 4.265183 4.080143 5.417467 2.629615 3.809475 1.785724 0.000000 4.474290 4.356548 3.357494 2.806445 2.795992 1.112947 2.168706 2.167960 5.722408 5.669895 2.169309 6.343856 6.308526 2.645225 3.824425 3.811476 2.618016 0.000000 4.630275 4.064192 3.503673 2.184034 3.978878 2.193278 1.107580 3.501840 5.685888 5.194165 2.793139 6.783484 5.216114 2.516904 2.540133 5.021227 4.204990 2.506931 0.000000 4.177915 2.759540 2.824580 2.175259 3.374535 2.177314 1.108727 2.800770 4.861173 4.014835 2.776381 5.852879 4.195740 3.098171 2.500557 4.192075 4.051167 3.083037 1.783506 0.000000 4.200281 2.706304 2.818795 3.372052 2.175517 2.179651 2.800839 1.108324 4.714269 4.145778 2.783061 5.010573 5.133947 4.062085 4.180933 2.506042 3.096441 3.084156 3.814687 2.610003 0.000000 4.674751 4.011211 3.504609 3.986063 2.184745 2.193191 3.501966 1.107578 5.486734 5.371821 2.793574 5.557245 6.473753 4.230720 5.023763 2.535478 2.519435 2.506846 4.354116 3.813123 1.783943 0.000000 2.070437 3.295247 3.258494 4.132823 4.364424 6.249030 5.508805 5.680927 1.105120 2.211040 7.662528 2.184178 2.653030 4.447421 3.873071 4.280658 4.678966 6.492479 6.245655 5.580644 5.748543 6.505998 0.000000 3.294114 2.071157 3.259384 4.372773 4.119632 5.709495 5.093302 4.871210 2.211873 1.105375 6.764263 2.654530 2.183658 5.216002 4.262605 3.817331 5.003476 6.393500 6.027563 4.643916 4.385085 5.703392 2.858855 0.000000 6.090947 4.626039 4.615382 4.255633 4.254627 2.193446 2.824648 2.824292 6.833458 6.077520 1.107271 7.432728 6.582285 4.835706 4.930422 4.935301 4.822683 3.098132 3.166287 2.588259 2.594432 3.164280 7.734173 6.448740 0.000000 6.418901 5.506629 5.065215 4.258219 4.759489 2.202345 2.809974 3.526670 7.451627 6.916801 1.106366 8.198878 7.273356 4.487359 4.945322 5.670368 4.967008 2.525977 2.591135 3.124749 3.805407 3.809285 8.235266 7.510652 1.787895 0.000000 6.432563 5.491898 5.066075 4.764690 4.255907 2.202055 3.525932 2.811857 7.390902 6.973595 1.106347 7.811464 7.678595 4.988361 5.672604 4.943921 4.473508 2.524607 3.808069 3.799751 3.133518 2.592849 8.318440 7.407451 1.787688 1.788562 0.000000 2.703765 4.023159 3.721421 5.063713 3.893248 6.382166 6.258375 5.358906 2.178695 3.529209 7.793764 1.103592 4.735977 5.185693 5.350658 3.293169 4.017791 6.489008 7.179866 6.469565 5.569237 5.797846 2.564985 3.736394 7.971329 8.573852 8.133419 0.000000 3.457762 3.893885 4.246781 5.627591 4.695196 7.027662 6.711616 5.950631 2.184204 2.957805 8.315823 1.106741 4.094183 6.053317 5.699518 4.022861 5.176532 7.388079 7.675238 6.629206 5.825705 6.508885 2.491675 2.698241 8.258085 9.131829 8.752887 1.791533 0.000000 2.859280 2.962437 3.162831 4.691425 3.154910 5.569591 5.550509 4.332889 2.189992 2.769690 6.802608 1.104132 4.264061 5.128894 5.077356 2.316264 3.728929 5.941068 6.596110 5.528651 4.256013 4.779421 3.104027 2.645176 6.788880 7.696801 7.124985 1.792380 1.791647 0.000000 3.893850 3.456050 4.256639 4.725034 5.628017 6.799004 5.687032 6.447318 2.959588 2.183553 7.906632 4.094873 1.106723 5.467706 4.043006 5.676093 6.294709 7.371303 6.296037 5.293940 6.119751 7.449084 2.700706 2.487882 7.655730 8.379243 8.760470 4.926826 4.014133 4.626975 0.000000 2.960455 2.863020 3.180715 3.194714 4.707362 5.521210 4.266238 5.482287 2.769026 2.191617 6.695374 4.263277 1.104235 3.865545 2.353345 5.079995 5.227638 5.972344 4.738489 4.086025 5.370669 6.543781 2.640428 3.104610 6.613564 7.032823 7.605432 4.912926 4.625547 4.732914 1.791335 0.000000 4.017574 2.699641 3.731386 3.917007 5.069176 5.652078 4.460417 5.488781 3.528848 2.178935 6.541522 4.736618 1.103663 4.879542 3.259245 5.311956 5.876252 6.386075 5.028223 3.839795 5.023099 6.546316 3.734917 2.566062 6.165793 6.961613 7.463546 5.648830 4.926785 4.914598 1.791115 1.792714 0.000000 C11H20O2 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 0 164.11649999999997 AuxInfo=1/0/N:11,12,13,7,8,4,5,6,9,10,3,1,2/E:(2,3)(4,5)(6,7)(9,10)(12,13)/rA:33OOCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;s4s6;s5s6;s1;s2s9;s6;s9;s10;s4;s4;s5;s5;s6;s7;s7;s8;s8;s9;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5386357 0.4981651 0.4436849 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= 7021 NPrTT= 34786 LenC2= 6678 LenP2D= 22655. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.61D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 168 168 168 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -580.528793803198 -580.626722282751 -0.097928479553 -580.841878030657 -0.215155747906 -580.845179455537 -0.003301424880 -580.849956182392 -0.004776726855 -580.850106555665 -0.000150373273 -580.850115945378 -0.000009389713 -580.850118714578 -0.000002769201 -580.850201393585 -0.000082679006 -580.850201894689 -0.000000501104 -580.850201866352 0.000000028337 -580.850201915019 -0.000000048667 -580.850201916690 -0.000000001671 -580.850201916918 -0.000000000228 -580.850201916922 -0.000000000005 -580.850201917 15 5.778393477424e+02 -3.149634028383e+03 1.092863239929e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248044. IVT= 107644 IEndB= 107644 NGot= 939524096 MDV= 833776073 LenX= 833776073 LenY= 833746732 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= 14535 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108149974. 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= 14535 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= 6.07D-15 1.00D-09 XBig12= 1.11D+02 1.64D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.07D-15 1.00D-09 XBig12= 1.12D+01 2.76D-01. 99 vectors produced by pass 2 Test12= 6.07D-15 1.00D-09 XBig12= 1.73D-02 9.62D-03. 99 vectors produced by pass 3 Test12= 6.07D-15 1.00D-09 XBig12= 2.60D-06 1.12D-04. 45 vectors produced by pass 4 Test12= 6.07D-15 1.00D-09 XBig12= 1.17D-10 1.10D-06. 3 vectors produced by pass 5 Test12= 6.07D-15 1.00D-09 XBig12= 5.62D-15 5.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 444 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.129 -0.023 115.157 1.942 0.460 101.834 200.932 -2.481 176.276 3.946 -3.720 184.476 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1766.500S Fri Dec 1 10:11:21 2017 -18.75756 -18.75755 -9.98851 -9.95237 -9.95206 -9.89177 -9.88670 -9.88643 -9.88421 -9.88416 -9.88155 -9.88126 -9.87423 -0.96896 -0.88319 -0.75375 -0.71571 -0.66631 -0.66464 -0.65815 -0.59683 -0.56346 -0.54695 -0.53605 -0.50923 -0.48029 -0.44056 -0.42168 -0.41093 -0.40100 -0.38511 -0.38462 -0.37155 -0.36796 -0.35634 -0.34760 -0.34201 -0.33378 -0.33165 -0.32090 -0.31990 -0.31104 -0.30407 -0.29325 -0.27888 -0.27280 -0.26261 -0.25724 -0.25563 -0.21071 -0.19460 0.05610 0.06207 0.08812 0.08888 0.09933 0.10438 0.12249 0.12361 0.12731 0.12944 0.13447 0.13824 0.14083 0.14757 0.15180 0.15755 0.16048 0.16840 0.17402 0.17999 0.18187 0.18746 0.19166 0.19894 0.20498 0.20625 0.21697 0.22309 0.22689 0.24036 0.24381 0.24861 0.25406 0.26262 0.27172 0.28037 0.29477 0.30792 0.31191 0.31514 0.33542 0.34554 0.35200 0.35373 0.35485 0.36554 0.36679 0.37192 0.39236 0.40318 0.41536 0.41997 0.44172 0.45001 0.45318 0.47238 0.48360 0.49001 0.50509 0.51065 0.52007 0.53328 0.58455 0.59919 0.67116 0.70635 0.75465 0.78518 0.81649 0.84495 0.85060 0.86328 0.90812 0.92123 0.94900 0.95858 0.97550 0.98251 1.00138 1.00858 1.01593 1.04973 1.05313 1.07097 1.07823 1.08176 1.09704 1.11291 1.12018 1.12676 1.14757 1.16430 1.18773 1.19262 1.21903 1.22924 1.25750 1.26692 1.30165 1.32130 1.38495 1.41336 1.44089 1.50352 1.78795 1.83523 22.42513 22.49366 22.56555 22.57300 22.62541 22.63432 22.64210 22.65720 22.68092 22.68873 22.72024 41.57970 41.60408 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 H H H H H H H H H H H H H H H H H H H H -0.294558 -0.302756 0.357087 -0.470459 -0.461711 0.010824 -0.415152 -0.414083 -0.069190 -0.053610 -0.745420 -0.703733 -0.706195 0.216393 0.207160 0.206881 0.208907 0.191370 0.192210 0.213395 0.215073 0.193146 0.222701 0.221403 0.211297 0.212338 0.212455 0.235626 0.208066 0.227882 0.208473 0.229657 0.234523 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.294558 -0.302756 0.357087 -0.046905 -0.045922 0.202194 -0.009546 -0.005864 0.153511 0.167793 -0.109330 -0.032159 -0.033542 0.00000 -4.02220723e-01 7.17072982e-02 -1.73855670e-01 1.46128502e+02 -2.29176375e-02 1.15157375e+02 1.94229710e+00 4.59795883e-01 1.01833708e+02 -21.0165 -7.6983 -0.0007 -0.0002 0.0003 9.8106 62.2520 75.5349 82.7446 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 62.1184 75.4850 82.6889 165.7306 195.0419 206.1127 208.5754 219.3005 222.6487 248.2959 284.6618 305.0872 335.1263 350.3571 398.6396 432.1196 463.9178 467.9867 495.6666 543.4175 629.0302 698.3552 711.5782 766.9867 773.0665 786.9521 834.2080 865.4345 876.7965 896.1619 930.4100 940.8482 963.8244 991.4757 1012.1811 1013.5080 1018.5821 1054.0104 1062.3955 1080.9922 1090.5879 1094.8250 1114.9902 1141.0342 1144.1574 1158.0468 1187.1803 1245.7720 1257.3896 1260.1249 1270.5748 1280.5130 1298.3936 1304.3751 1319.1978 1324.8352 1336.4101 1339.0688 1358.0882 1362.7196 1379.2225 1381.9887 1386.6821 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