Gaussian 09 GINC-KIMIK2028 CBGUSER 000243683 EM64L-G09RevD.01 20-Jan-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 232.1473999999999 0 1 AuxInfo=1/0/N:15,16,11,12,9,10,7,8,13,14,5,6,17,18,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.1,16.1/rA:44OOO1O1CCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s5;s6;;s13;s9;s10;s1s3s13;s2s4s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6923.inp" -scrdir="/scratch/" chk=000243683.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 000243683 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 16 5 17 6 18 17 18 7 11 19 8 12 20 9 21 22 10 23 24 15 25 26 16 27 28 29 30 31 32 33 34 14 17 35 36 18 37 38 39 40 41 42 43 44 1.4857 1.3672 1.4823 1.3677 1.2084 1.2085 1.5279 1.518 1.1131 1.5299 1.519 1.114 1.5333 1.107 1.1182 1.5336 1.1069 1.109 1.5262 1.1092 1.1079 1.5258 1.1141 1.1077 1.0982 1.1008 1.0949 1.0981 1.0979 1.0958 1.5283 1.5107 1.1118 1.1151 1.5107 1.1143 1.1121 1.0959 1.096 1.0962 1.0944 1.0958 1.1047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 5 6 1 1 1 7 7 11 2 2 2 8 8 12 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 15 15 25 8 8 8 16 16 27 5 5 5 29 29 30 6 6 6 32 32 33 14 14 14 17 17 35 13 13 13 18 18 37 9 9 9 39 39 40 10 10 10 42 42 43 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 17 18 7 11 19 11 19 19 8 12 20 12 20 20 9 21 22 21 22 22 10 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 3 13 13 4 14 14 118.1122 118.6128 103.5278 106.5059 107.3944 113.8937 112.8538 111.8834 105.3831 104.0708 108.2725 113.7719 112.5003 112.0966 112.0767 109.4637 109.4815 110.3299 109.6529 105.6305 111.86 109.6335 109.4137 110.1935 109.7218 105.8375 111.6946 109.2929 110.0686 109.9071 109.7633 105.9513 111.9229 109.7167 110.0962 109.3952 109.9267 105.5855 111.9175 111.0725 111.9306 106.1971 108.0287 107.4096 111.5646 111.1358 111.5451 106.6905 107.9071 107.7741 110.7035 110.1104 110.4271 108.59 110.702 106.1936 110.6949 110.9302 109.7739 109.2017 109.7605 106.3829 111.7371 111.6757 111.0838 107.4561 107.3345 107.3167 112.0368 111.8133 110.2608 107.6396 107.9388 106.9297 122.9034 109.0818 128.0068 122.7857 108.9794 128.2331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 17 17 17 5 5 18 18 18 6 6 1 1 1 11 11 11 19 19 19 1 1 1 7 7 7 19 19 19 2 2 2 12 12 12 20 20 20 2 2 2 8 8 8 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 17 17 17 35 35 35 36 36 36 14 14 35 35 36 36 13 13 37 37 38 38 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 5 5 5 17 17 6 6 6 18 18 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 7 11 19 3 13 8 12 20 4 14 9 21 22 9 21 22 9 21 22 29 30 31 29 30 31 29 30 31 10 23 24 10 23 24 10 23 24 32 33 34 32 33 34 32 33 34 15 25 26 15 25 26 15 25 26 16 27 28 16 27 28 16 27 28 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 18 37 38 18 37 38 18 37 38 1 3 1 3 1 3 2 4 2 4 2 4 152.3809 -87.2347 32.7785 -5.7562 175.2 109.3103 -130.6921 -11.2755 7.1075 -173.3418 -75.7979 161.4522 46.1029 168.9757 46.2258 -69.1236 39.9921 -82.7578 161.8929 -55.237 63.2693 -176.6782 58.2234 176.7297 -63.2179 -172.3038 -53.7975 66.2549 -72.9652 164.4862 48.8313 173.6618 51.1132 -64.5417 44.8061 -77.7425 166.6026 -56.1088 62.83 -176.8719 58.0476 176.9864 -62.7154 -172.8919 -53.9532 66.345 179.0144 57.1762 -58.7923 -58.7277 179.4341 63.4656 57.2118 -64.6265 179.405 179.3004 57.666 -58.1213 -58.4708 179.8948 64.1075 57.6811 -63.9532 -179.7406 59.9284 -60.4678 179.7622 -178.5881 61.0157 -58.7543 -62.44 177.1638 57.3938 70.351 -50.5884 -169.4101 -167.83 71.2306 -47.5911 -52.3237 -173.2631 67.9152 74.5707 -46.822 -164.1061 -165.3424 73.2649 -44.0192 -48.3875 -169.7802 72.9357 -108.1863 72.8327 130.8217 -48.1593 14.6124 -164.3687 78.5865 -101.8944 -159.0064 20.5127 -42.7446 136.7745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 264 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 44 44 44 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= 12880 NPrTT= 64002 LenC2= 11756 LenP2D= 37190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.02D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00021 0.00198 0.00252 0.00338 0.00373 0.00414 0.00442 0.00472 0.00516 0.00585 0.00679 0.01426 0.02417 0.02896 0.03465 0.03503 0.03567 0.03729 0.03849 0.04042 0.04166 0.04380 0.04690 0.04764 0.04800 0.04848 0.04887 0.05081 0.05225 0.05384 0.05484 0.05506 0.05520 0.05536 0.05582 0.05631 0.05736 0.05787 0.05979 0.07412 0.08043 0.08221 0.08375 0.08433 0.08608 0.09043 0.09319 0.09967 0.11793 0.12192 0.12313 0.12420 0.12571 0.13630 0.15005 0.15552 0.15910 0.15977 0.15995 0.16003 0.16006 0.16025 0.16029 0.16120 0.16226 0.16280 0.17189 0.17616 0.19008 0.19655 0.21256 0.21906 0.22150 0.22718 0.23208 0.24233 0.24723 0.25253 0.25862 0.27127 0.28562 0.29204 0.29442 0.29558 0.29783 0.29966 0.30092 0.30661 0.31086 0.31176 0.31465 0.31948 0.31998 0.32144 0.32244 0.32320 0.32385 0.32403 0.32514 0.32722 0.32738 0.32811 0.32843 0.32848 0.33018 0.33214 0.33250 0.33685 0.33892 0.33918 0.34001 0.34106 0.34122 0.34136 0.34158 0.34185 0.34288 0.34365 0.35903 0.40746 0.53188 0.62521 0.79367 0.97842 1.09388 RFO step: Lambda=-1.88685152D-07. 1 2 0.00081983 0.00000019 0.00000028 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D103 2.86125 2.63381 2.85694 2.63443 2.36918 2.36850 2.90109 2.89914 2.09251 2.90201 2.89886 2.09168 2.91921 2.09595 2.09411 2.91999 2.09607 2.09443 2.91689 2.09131 2.09605 2.91634 2.09032 2.09753 2.08670 2.08338 2.08930 2.08739 2.08501 2.08910 2.94683 2.87481 2.08537 2.08113 2.87913 2.08280 2.08842 2.09120 2.09180 2.08864 2.09144 2.09087 2.09007 2.04702 2.05095 1.84269 1.89195 1.86117 1.99389 1.94124 1.92561 1.84637 1.88512 1.86435 1.99729 1.94049 1.92303 1.98877 1.87943 1.89727 1.91363 1.91738 1.86286 1.98103 1.88470 1.89706 1.91467 1.91997 1.86233 1.96390 1.90098 1.90665 1.91563 1.91338 1.86037 1.96516 1.90669 1.90137 1.92019 1.91175 1.85536 1.93318 1.93749 1.91639 1.89382 1.89407 1.88771 1.93334 1.93387 1.91964 1.90023 1.89056 1.88497 1.94020 1.89201 1.91201 1.87990 1.92800 1.91097 1.97464 1.92513 1.88511 1.88949 1.89040 1.89756 1.94172 1.93581 1.94402 1.87780 1.88140 1.88025 1.94340 1.93712 1.94240 1.87836 1.88082 1.87885 2.16237 1.93637 2.18414 2.16134 1.92717 2.19466 2.69870 -1.44092 0.63229 -0.05969 3.05670 2.58078 -1.55645 0.51188 -0.00378 3.13210 -1.13861 3.01793 1.00595 3.06750 0.94085 -1.07113 0.87352 -1.25313 3.01807 -1.04166 1.06348 -3.13327 1.00736 3.11249 -1.08426 -3.07367 -0.96853 1.11790 -1.21679 2.93968 0.92565 2.99335 0.86664 -1.14739 0.80079 -1.32593 2.94323 -1.05541 1.05550 3.13834 0.99562 3.10654 -1.09382 -3.08589 -0.97497 1.10786 3.12415 0.99597 -1.02970 -1.05138 3.10362 1.07795 0.99062 -1.13757 3.11995 3.08876 0.94986 -1.07006 -1.08449 3.05980 1.03988 0.95900 -1.17990 3.08337 1.03654 -1.05296 3.13611 -3.12679 1.06690 -1.02721 -1.08898 3.10472 1.01060 1.04052 -1.05166 3.13939 -3.11138 1.07962 -1.01251 -1.07795 3.11306 1.02092 1.20655 -0.91273 -2.98433 -3.01358 1.15032 -0.92127 -0.92920 -3.04848 1.16311 -1.69288 1.42313 2.51994 -0.64723 0.43358 -2.73360 1.11864 -2.02880 -3.02531 0.11044 -0.97063 2.16511 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 -0.00005 0.00006 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00001 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0.00020 0.00027 0.00027 0.00037 0.00035 0.00037 0.00039 0.00037 0.00039 0.00034 0.00033 0.00035 -0.00014 -0.00015 -0.00017 -0.00019 -0.00020 -0.00022 -0.00013 -0.00014 -0.00016 -0.00008 -0.00008 -0.00009 -0.00002 -0.00003 -0.00004 -0.00006 -0.00007 -0.00007 0.00033 0.00031 0.00033 0.00025 0.00024 0.00025 0.00025 0.00024 0.00025 -0.00011 -0.00009 -0.00010 -0.00008 -0.00006 -0.00007 -0.00008 -0.00006 -0.00008 0.00009 0.00006 0.00008 0.00010 0.00007 0.00009 0.00009 0.00006 0.00007 -0.00008 -0.00007 -0.00008 -0.00009 -0.00009 -0.00010 -0.00008 -0.00008 -0.00008 -0.00036 -0.00035 -0.00033 -0.00035 -0.00034 -0.00032 -0.00035 -0.00033 -0.00032 0.00035 0.00042 0.00036 0.00042 0.00035 0.00042 0.00016 0.00018 0.00016 0.00018 0.00017 0.00020 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00003 0.00001 -0.00005 -0.00001 0.00002 0.00002 0.00003 0.00000 -0.00001 0.00001 -0.00004 0.00002 -0.00005 0.00000 -0.00001 0.00003 0.00001 0.00005 -0.00004 0.00004 -0.00003 -0.00002 0.00000 0.00005 -0.00001 0.00001 0.00000 -0.00004 -0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00007 0.00000 0.00002 0.00001 0.00002 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 0.00006 0.00001 -0.00001 -0.00003 -0.00003 -0.00001 0.00001 0.00005 -0.00005 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00012 0.00008 0.00012 0.00008 0.00009 0.00088 0.00089 0.00086 -0.00014 -0.00014 0.00050 0.00054 0.00056 0.00050 0.00054 0.00055 0.00052 0.00056 0.00057 0.00053 0.00050 0.00054 0.00053 0.00050 0.00054 0.00050 0.00047 0.00051 -0.00004 -0.00001 -0.00001 -0.00008 -0.00005 -0.00005 -0.00003 0.00000 0.00000 -0.00005 -0.00003 -0.00007 -0.00002 0.00000 -0.00003 -0.00005 -0.00003 -0.00006 0.00029 0.00027 0.00028 0.00023 0.00021 0.00022 0.00026 0.00023 0.00025 0.00024 0.00024 0.00022 0.00020 0.00020 0.00019 0.00017 0.00017 0.00016 -0.00008 -0.00014 -0.00012 -0.00007 -0.00012 -0.00010 -0.00010 -0.00016 -0.00013 0.00001 0.00003 0.00002 0.00002 0.00004 0.00003 0.00004 0.00005 0.00004 -0.00014 -0.00016 -0.00015 -0.00014 -0.00015 -0.00014 -0.00013 -0.00014 -0.00013 0.00036 0.00038 0.00038 0.00040 0.00035 0.00037 -0.00033 -0.00033 -0.00029 -0.00029 -0.00033 -0.00033 2.86123 2.63379 2.85693 2.63443 2.36919 2.36852 2.90111 2.89916 2.09251 2.90198 2.89889 2.09168 2.91918 2.09594 2.09412 2.91999 2.09608 2.09442 2.91689 2.09129 2.09606 2.91635 2.09033 2.09753 2.08670 2.08338 2.08930 2.08738 2.08501 2.08911 2.94682 2.87480 2.08536 2.08113 2.87912 2.08280 2.08843 2.09120 2.09180 2.08865 2.09144 2.09087 2.09006 2.04704 2.05095 1.84270 1.89197 1.86118 1.99384 1.94123 1.92563 1.84639 1.88515 1.86435 1.99727 1.94050 1.92299 1.98879 1.87938 1.89727 1.91362 1.91741 1.86287 1.98108 1.88467 1.89710 1.91464 1.91995 1.86233 1.96396 1.90097 1.90666 1.91563 1.91334 1.86036 1.96513 1.90671 1.90135 1.92019 1.91176 1.85536 1.93311 1.93749 1.91641 1.89384 1.89409 1.88773 1.93336 1.93386 1.91964 1.90025 1.89056 1.88495 1.94019 1.89199 1.91201 1.87991 1.92799 1.91099 1.97470 1.92514 1.88509 1.88947 1.89037 1.89755 1.94173 1.93586 1.94397 1.87781 1.88140 1.88023 1.94339 1.93711 1.94240 1.87835 1.88082 1.87886 2.16237 1.93637 2.18415 2.16134 1.92721 2.19462 2.69882 -1.44085 0.63241 -0.05962 3.05679 2.58165 -1.55556 0.51274 -0.00391 3.13196 -1.13810 3.01847 1.00651 3.06799 0.94138 -1.07058 0.87403 -1.25258 3.01864 -1.04113 1.06398 -3.13273 1.00789 3.11299 -1.08372 -3.07317 -0.96807 1.11841 -1.21684 2.93967 0.92564 2.99327 0.86659 -1.14745 0.80075 -1.32592 2.94323 -1.05546 1.05547 3.13827 0.99560 3.10654 -1.09385 -3.08594 -0.97500 1.10780 3.12445 0.99624 -1.02942 -1.05114 3.10383 1.07817 0.99087 -1.13734 3.12019 3.08899 0.95010 -1.06983 -1.08429 3.06000 1.04007 0.95917 -1.17972 3.08353 1.03645 -1.05310 3.13600 -3.12685 1.06678 -1.02731 -1.08907 3.10456 1.01047 1.04053 -1.05163 3.13940 -3.11136 1.07966 -1.01249 -1.07791 3.11311 1.02096 1.20641 -0.91289 -2.98448 -3.01372 1.15017 -0.92142 -0.92932 -3.04862 1.16298 -1.69252 1.42351 2.52032 -0.64684 0.43393 -2.73322 1.11832 -2.02912 -3.02560 0.11014 -0.97096 2.16478 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000012 0.002940 0.000820 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.126154e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 16 5 17 6 18 17 18 7 11 19 8 12 20 9 21 22 10 23 24 15 25 26 16 27 28 29 30 31 32 33 34 14 17 35 36 18 37 38 39 40 41 42 43 44 1.5141 1.3938 1.5118 1.3941 1.2537 1.2534 1.5352 1.5342 1.1073 1.5357 1.534 1.1069 1.5448 1.1091 1.1082 1.5452 1.1092 1.1083 1.5436 1.1067 1.1092 1.5433 1.1062 1.11 1.1042 1.1025 1.1056 1.1046 1.1033 1.1055 1.5594 1.5213 1.1035 1.1013 1.5236 1.1022 1.1051 1.1066 1.1069 1.1053 1.1067 1.1064 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 5 6 1 1 1 7 7 11 2 2 2 8 8 12 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 15 15 25 8 8 8 16 16 27 5 5 5 29 29 30 6 6 6 32 32 33 14 14 14 17 17 35 13 13 13 18 18 37 9 9 9 39 39 40 10 10 10 42 42 43 1 1 3 2 2 4 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 17 18 7 11 19 11 19 19 8 12 20 12 20 20 9 21 22 21 22 22 10 23 24 23 24 24 15 25 26 25 26 26 16 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 3 13 13 4 14 14 117.2856 117.5109 105.5786 108.4005 106.6374 114.2416 111.2248 110.3296 105.7893 108.0095 106.8194 114.4361 111.1819 110.1815 113.948 107.6836 108.7056 109.643 109.8578 106.7338 113.5049 107.9854 108.6938 109.7028 110.0065 106.7036 112.5234 108.9181 109.2429 109.7572 109.6287 106.5913 112.5952 109.2452 108.9402 110.0189 109.5352 106.3041 110.7632 111.0098 109.8013 108.5081 108.5221 108.1581 110.7722 110.8027 109.9873 108.8754 108.3208 108.0009 111.1655 108.4043 109.5499 107.7101 110.466 109.4907 113.1383 110.3017 108.0086 108.2599 108.3118 108.7219 111.2524 110.9137 111.3841 107.5902 107.7965 107.7305 111.3483 110.9885 111.2912 107.6218 107.763 107.6502 123.8945 110.946 125.1423 123.8357 110.4185 125.7449 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 17 17 17 5 5 18 18 18 6 6 1 1 1 11 11 11 19 19 19 1 1 1 7 7 7 19 19 19 2 2 2 12 12 12 20 20 20 2 2 2 8 8 8 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 17 17 17 35 35 35 36 36 36 14 14 35 35 36 36 13 13 37 37 38 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 5 5 5 17 17 6 6 6 18 18 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 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-60.3301 179.6859 -179.1517 61.1291 -58.8549 -62.3937 177.8871 57.9031 59.6174 -60.2556 179.8737 -178.2691 61.8579 -58.0128 -61.7618 178.3652 58.4945 69.13 -52.2958 -170.9897 -172.6655 65.9087 -52.7851 -53.239 -174.6648 66.6413 -96.9951 81.5391 144.382 -37.0837 24.8422 -156.6235 64.0935 -116.2414 -173.3375 6.3276 -55.6132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 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3.184617 6.150191 1.521283 2.541475 5.533937 5.898024 0.000000 3.312533 1.394079 4.012839 1.253357 4.452500 2.485190 5.354311 3.664777 6.123250 4.021141 4.298203 3.243836 2.572970 1.523572 7.260691 5.465493 3.144697 0.000000 2.116300 5.681510 2.449040 5.256990 1.107310 6.385216 2.194034 6.615914 2.785066 5.549954 2.181779 7.783670 4.052965 4.987100 4.246204 6.359623 2.577015 5.132839 0.000000 4.217209 2.116412 5.812718 2.403446 4.933656 1.106869 5.240466 2.193589 6.218763 2.747548 4.557551 2.179432 4.627384 4.025243 6.927745 4.227908 4.832383 2.549116 5.943760 0.000000 3.390475 6.362466 4.878174 6.186857 2.149746 6.509389 1.109128 6.348651 2.183672 4.985168 2.755336 7.993996 5.784588 6.598068 2.817813 5.451218 4.566224 6.209359 2.582078 5.923284 0.000000 2.620527 4.865625 4.746863 5.123912 2.162407 4.897211 1.108157 4.592858 2.185714 3.206026 2.829204 6.408821 4.862685 5.573998 2.793306 3.769947 4.007122 4.992589 3.093259 4.432666 1.779311 0.000000 5.642919 3.388010 7.629899 4.874149 6.441671 2.154187 6.194203 1.109194 6.756062 2.184857 6.494596 2.733074 6.010561 5.761776 6.974577 2.835566 6.457194 4.558753 7.479756 2.615353 6.926809 5.186599 0.000000 5.071936 2.585009 6.882697 4.714425 6.196141 2.162802 6.103858 1.108322 6.379396 2.188112 6.549174 2.868092 4.891746 4.798672 6.768759 2.783369 5.648981 3.965656 7.101017 3.088684 7.033171 5.273622 1.779148 0.000000 2.619705 5.366418 4.283304 6.169590 2.802078 5.941515 2.172463 5.470771 1.106672 4.139222 4.258863 7.440517 4.230014 5.518061 2.182234 4.269849 3.560417 5.571716 3.047801 5.886464 3.091082 2.542559 6.312173 5.679215 0.000000 3.423127 6.770384 4.479393 7.099811 2.823137 7.334697 2.178539 7.009143 1.109182 5.625667 4.231990 8.850556 5.302520 6.585258 2.182452 5.793297 4.223698 6.708624 2.574572 7.083422 2.523011 3.097528 7.798868 7.343575 1.776517 0.000000 2.825241 2.666968 5.005016 4.112576 3.758862 2.779272 3.550296 2.176683 3.887814 1.106151 4.361356 4.259596 3.680976 4.153015 4.471109 2.184947 3.804560 3.471490 4.676341 2.955565 4.522863 2.805823 3.093610 2.566291 3.307662 4.853548 0.000000 3.851620 3.514004 6.088031 4.406572 4.258016 2.829461 3.786938 2.175552 4.524309 1.109963 4.409188 4.205778 5.144582 5.316720 4.790672 2.181571 5.016076 4.228272 5.331399 2.555982 4.439326 2.727832 2.505644 3.096691 4.340009 5.568296 1.773402 0.000000 2.722067 4.405375 4.021776 3.421816 2.184970 4.472619 2.830994 4.997274 4.295481 4.249984 1.104236 5.734147 4.583436 4.662413 5.300325 5.473051 3.603090 3.885176 3.101784 3.628343 3.081533 2.633643 5.587403 5.848679 4.519850 4.807477 3.849636 3.582258 0.000000 2.735322 4.947252 2.814935 3.568604 2.186756 5.462150 3.528621 6.202558 4.764803 5.562827 1.102478 6.609856 4.173511 4.272767 6.073725 6.810724 2.946790 4.008213 2.506344 4.757141 3.777339 3.821038 6.953490 6.886700 4.919840 4.915864 4.896791 5.120637 1.791004 0.000000 3.439641 6.027795 4.104232 4.918659 2.173754 6.241839 2.850703 6.683658 4.258580 5.746478 1.105611 7.513025 5.493518 5.817725 5.295430 6.763218 4.157551 5.370504 2.544532 5.421662 2.575755 3.229621 7.286081 7.488110 4.797345 4.400387 5.244707 5.076897 1.793703 1.788172 0.000000 6.300693 2.719816 7.558919 4.132554 7.452076 2.185229 7.788997 2.830075 8.383840 4.309237 7.356886 1.104598 5.553193 4.681065 9.030717 5.311521 6.496756 3.685474 8.334482 3.100611 8.654814 7.011995 3.027886 2.675692 7.727254 9.252743 4.568938 4.797585 6.577210 7.364614 8.336563 0.000000 6.009779 2.719785 7.016475 2.947201 6.978163 2.184667 7.542006 3.529912 8.413688 4.755383 6.543125 1.103340 5.434672 4.260354 9.224517 6.072201 6.131623 3.023639 7.849389 2.503215 8.289997 6.833079 3.765179 3.846879 7.905417 9.206372 4.905344 4.897024 5.740544 6.398331 7.467247 1.796122 0.000000 6.581154 3.434386 8.046290 4.173290 7.442985 2.175928 7.657347 2.861539 8.486977 4.237202 7.083255 1.105504 6.423030 5.547613 9.015923 5.300672 7.028879 4.202119 8.437790 2.540859 8.354251 6.760890 2.565830 3.294871 8.035037 9.417830 4.778718 4.333286 6.131939 7.202218 7.921248 1.791641 1.787003 0.000000 3.251333 3.934999 2.661939 4.472681 4.560601 5.400718 5.560573 5.873839 5.566167 5.669724 5.278883 6.308482 1.103530 2.176256 6.913522 6.597605 2.133883 3.500242 4.565903 5.689644 6.537213 5.762229 6.975529 5.712718 4.745675 5.705288 4.640843 6.190136 5.557318 4.922213 6.278845 6.311398 6.270144 7.343914 0.000000 2.470521 2.652054 3.311170 3.884560 3.979160 3.978130 4.622693 4.183494 4.665655 3.915538 4.767603 5.084457 1.101288 2.189494 5.820936 4.816453 2.167655 2.771871 4.372229 4.360845 5.695558 4.537161 5.292429 4.034302 3.767115 5.134691 2.906097 4.543109 4.761155 4.735802 5.821749 5.109000 5.308236 6.036759 1.800443 0.000000 3.717833 3.326588 3.024497 2.603754 4.782076 4.614268 6.059251 5.693824 6.679636 5.848932 4.712460 5.204944 2.199807 1.102170 8.061895 7.184540 2.737316 2.142044 5.024792 4.641326 6.872763 6.077305 6.654891 5.829693 6.113461 6.943212 5.050209 6.076136 4.775779 4.018798 5.724094 5.476761 4.762966 6.212050 2.554677 3.101522 0.000000 4.247617 2.610658 4.179267 3.179043 5.621333 4.051927 6.612016 4.950432 6.996582 5.383885 5.823227 4.461279 2.172241 1.105143 8.220048 6.571959 3.473699 2.144912 5.997428 4.505713 7.578088 6.448979 5.932991 4.772683 6.214518 7.412989 4.658479 5.904243 5.696699 5.375975 6.911917 4.388783 4.218719 5.558924 2.435144 2.543170 1.793893 0.000000 5.016214 7.722359 6.671314 8.205753 4.276459 7.813154 2.834522 7.148442 2.201241 5.606624 5.287856 9.329902 7.141067 8.237658 1.106616 5.323487 6.196056 7.947016 4.511592 7.480596 2.632312 3.144219 7.632567 7.618836 3.110194 2.554667 5.285990 5.327042 5.482565 6.275954 5.206360 9.801763 9.870345 9.629144 7.755879 6.730591 8.733776 9.048959 0.000000 4.503495 6.522374 6.537029 7.416637 4.265737 6.522437 2.836846 5.646240 2.197196 4.112340 5.316912 8.004052 6.376616 7.406307 1.106935 3.603184 5.758967 7.011215 4.798616 6.361816 3.193747 2.608660 6.105964 6.025138 2.542226 3.108329 3.910677 4.030917 5.241102 6.284463 5.556675 8.373477 8.669494 8.283076 7.069173 5.745222 8.085161 8.088493 1.786135 0.000000 5.048956 7.566622 6.651022 8.463947 4.776032 7.846699 3.532054 7.032901 2.201873 5.544058 6.086894 9.344903 6.744418 8.022319 1.105259 5.021175 6.063059 7.944556 4.920300 7.759380 3.828362 3.814335 7.624715 7.246391 2.533882 2.527149 5.098020 5.620884 6.301102 6.949021 6.270520 9.624151 9.959737 9.752134 7.199856 6.184379 8.639319 8.679405 1.787133 1.786640 0.000000 5.779616 5.035122 8.061963 6.607166 6.312814 4.288085 5.481060 2.839196 5.610374 2.202289 6.792368 5.291525 6.725464 7.072828 5.281779 1.106742 6.890320 6.156751 7.274961 4.532047 6.126332 4.487233 2.656134 3.128966 5.283846 6.711904 3.112753 2.550762 6.070345 7.552364 7.403512 5.472216 6.282903 5.216168 7.614418 5.820849 8.017044 7.380362 5.925259 4.239903 5.767546 0.000000 5.146648 4.480336 7.272065 6.413125 5.983753 4.254245 5.317361 2.838556 5.105078 2.197515 6.760210 5.334554 5.675592 6.238610 4.989142 1.106441 6.058176 5.659654 6.804791 4.769864 6.185922 4.533469 3.219133 2.599393 4.466207 6.125688 2.551227 3.108250 6.232059 7.400579 7.519420 5.271340 6.289469 5.594202 6.408495 4.646456 7.264417 6.419712 5.885885 4.122091 5.252917 1.786200 0.000000 4.684424 5.077888 6.973458 6.512979 5.086035 4.769742 4.075101 3.532941 3.928930 2.201018 5.866656 6.085132 5.951936 6.647609 3.543757 1.106015 5.875980 5.987083 5.928274 4.888439 4.763959 3.249470 3.842881 3.807838 3.634326 5.014037 2.531055 2.528539 5.383246 6.701380 6.428732 6.316858 6.941453 6.260725 6.773206 5.073144 7.539733 7.100843 4.291642 2.543667 4.002512 1.787464 1.785937 0.000000 0.4188706 0.2953643 0.2071595 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= 230 230 230 230 230 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 12880 NPrTT= 64002 LenC2= 11715 LenP2D= 36701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.05D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 229 229 229 229 229 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -848.373937807017 -848.555418012621 -0.181480205604 -848.687242732910 -0.131824720289 -847.730894144519 0.956348588391 -848.806205554958 -1.075311410439 -848.886790695123 -0.080585140165 -848.900319605486 -0.013528910364 -848.900595578696 -0.000275973209 -848.900615705958 -0.000020127262 -848.900829344865 -0.000213638907 -848.900827621089 0.000001723776 -848.900829994768 -0.000002373679 -848.900829992222 0.000000002547 -848.900830017793 -0.000000025571 -848.900830018671 -0.000000000878 -848.900830018841 -0.000000000170 -848.900830018868 -0.000000000027 -848.900830019 17 8.455945828720e+02 -4.951391631142e+03 1.771936613293e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 939524096 MDV= 574071297 LenX= 574071297 LenY= 574017032 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.24840288e-01 8.89791831e-01 8.32156848e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001573274 0.015247727 0.007633950 0.002538768 0.000508658 0.017708592 -0.026082804 -0.053642465 -0.034997577 -0.008518142 0.011291031 -0.069131934 -0.001371199 0.006480312 -0.001650397 0.006914175 0.004381073 0.003982188 -0.002035876 0.002851986 -0.001504580 0.000279897 0.005550938 -0.002656822 0.000328295 -0.002788962 0.002095388 -0.002799453 -0.007035415 -0.000788029 0.005799627 -0.005403757 -0.009879514 0.008094501 -0.000003547 -0.000946267 -0.005518091 -0.001436268 0.020566302 0.011211021 -0.020792993 -0.005802343 -0.003973739 0.000358183 0.004832110 -0.007423989 0.001307548 -0.001922541 0.022855301 0.032940163 0.035135554 0.004883389 -0.021715440 0.045979035 0.001384428 0.004636961 -0.000896170 -0.000494189 0.001128285 0.005645917 -0.002248288 -0.001002479 -0.001211426 -0.008364368 -0.009850894 -0.005447206 0.001269901 0.001268788 -0.001891913 0.001209958 -0.001727943 -0.000919312 0.000193914 0.000792565 -0.000700272 -0.000340192 -0.000058365 -0.001399954 0.002405127 0.006238121 0.000942142 0.001375595 0.000855467 -0.000635063 0.000943273 0.003791991 0.002977256 -0.000045175 -0.002676596 -0.000711084 -0.005803001 0.002246023 -0.003463407 -0.002537970 0.000297754 0.004454948 0.001951723 -0.002774276 -0.003308731 0.001785647 0.005903134 -0.001681743 0.001107306 0.000503049 -0.005152839 -0.001043746 -0.005579410 -0.006289926 -0.001257993 0.005668698 0.003496912 -0.002738022 0.005205217 -0.002318556 -0.003053712 0.003285753 -0.005269279 0.005501561 0.003493475 0.002172664 -0.004138082 -0.000820296 0.004872033 0.002580997 0.007231312 -0.000965709 0.000376505 -0.001986307 0.006970382 0.003223850 0.005831199 0.002077223 0.069131934 0.011817577 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -848.922727490900 -848.922767483012 -0.000039992112 -848.922709056072 0.000058426941 -848.922698947825 0.000010108247 -848.922709917560 -0.000010969735 -848.922710280961 -0.000000363401 -848.922710312432 -0.000000031471 -848.922710318789 -0.000000006357 -848.922710319073 -0.000000000284 -848.922710319134 -0.000000000061 -848.922710319 10 8.446747556521e+02 -4.883452924985e+03 1.738592284998e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 939524096 MDV= 574071297 LenX= 574071297 LenY= 574017032 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800758 -18.799969 -18.758086 -18.756545 -10.026992 -10.025596 -9.959338 -9.957429 -9.923322 -9.921152 -9.897732 -9.896772 -9.892012 -9.891731 -9.890183 -9.884763 -9.883699 -9.883480 -1.002442 -1.000294 -0.925696 -0.924923 -0.747540 -0.734352 -0.721004 -0.686224 -0.682163 -0.631466 -0.618169 -0.615728 -0.568052 -0.551608 -0.527624 -0.525322 -0.496824 -0.492717 -0.458889 -0.441365 -0.427594 -0.410038 -0.408543 -0.404407 -0.401630 -0.400112 -0.391334 -0.388742 -0.378504 -0.365757 -0.355491 -0.353749 -0.353041 -0.351856 -0.346515 -0.339047 -0.335230 -0.331066 -0.329039 -0.320950 -0.311844 -0.300754 -0.298757 -0.290670 -0.288549 -0.286623 -0.285583 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0.944881 0.975199 0.986631 0.999972 1.008338 1.019502 1.028428 1.035470 1.041292 1.047417 1.064964 1.069909 1.083233 1.092129 1.097561 1.102573 1.113076 1.131247 1.138258 1.147381 1.155687 1.177362 1.183594 1.195835 1.199623 1.239489 1.245482 1.259725 1.266042 1.289920 1.315898 1.350956 1.388119 1.449258 1.455070 1.685697 1.695284 1.742829 1.780583 22.355766 22.455972 22.473385 22.480443 22.571750 22.588459 22.602224 22.629816 22.639331 22.640470 22.649339 22.650601 22.677772 22.684292 41.514245 41.528463 41.545542 41.559226 29.115489 29.115631 29.117003 29.117080 15.957353 15.957057 15.960013 15.960048 15.956047 15.955969 15.956971 15.956752 15.958687 15.955951 15.958370 15.955806 15.957595 15.957525 2.468057 2.494807 2.803591 2.804418 1.460376 1.470076 1.448569 1.421154 1.425205 1.605095 1.398568 1.393980 1.691739 1.596446 1.345505 1.311929 1.466127 1.481512 1.340148 1.314409 1.360086 1.634262 1.513574 1.053857 1.306675 1.202241 1.483787 1.514339 1.463631 1.285696 1.178736 1.378062 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2.597222 2.557468 2.520537 2.645529 2.694131 2.740023 2.716074 2.766256 2.901417 2.878035 2.826974 2.873930 2.968193 3.032080 2.863346 3.001238 2.952283 3.001256 2.898799 2.792384 2.862770 2.911746 2.709498 2.772942 2.731509 2.865192 2.613284 2.741669 2.637467 2.776865 2.701862 2.697361 2.650850 2.733499 2.624444 2.818007 2.665458 2.676177 2.705184 2.694970 2.820442 2.732233 2.751604 2.871059 2.704799 3.008129 2.839770 2.984169 2.972738 5.125595 5.052669 5.312370 5.257951 57.409863 57.400913 57.415064 57.413695 57.409659 57.410149 57.402382 57.386899 57.382645 57.383473 57.387216 57.387589 57.376720 57.377782 105.848857 105.848979 105.841843 105.841373 8.446747556521D+02 PT9475.600S 2018-01-20T13:30:58.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.280030 -0.265331 -0.209708 -0.214450 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207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80076 -18.79997 -18.75809 -18.75654 -10.02699 -10.02560 -9.95934 -9.95743 -9.92332 -9.92115 -9.89773 -9.89677 -9.89201 -9.89173 -9.89018 -9.88476 -9.88370 -9.88348 -1.00244 -1.00029 -0.92570 -0.92492 -0.74754 -0.73435 -0.72100 -0.68622 -0.68216 -0.63147 -0.61817 -0.61573 -0.56805 -0.55161 -0.52762 -0.52532 -0.49682 -0.49272 -0.45889 -0.44136 -0.42759 -0.41004 -0.40854 -0.40441 -0.40163 -0.40011 -0.39133 -0.38874 -0.37850 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H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13243 0.85924 0.95030 0.91176 1.16376 1.08112 1.16273 0.38300 0.25358 0.38775 1.13241 0.85927 0.94906 0.91176 1.22154 1.01202 1.17824 0.44589 0.19687 0.37648 1.13253 0.85916 0.97594 0.85594 1.10916 1.16360 1.10340 0.36174 0.33543 0.34847 1.13253 0.85915 0.97553 0.85952 1.04491 1.27615 1.05429 0.38514 0.43740 0.22587 1.17451 0.81401 0.74955 0.54998 0.81687 0.92374 0.78148 0.07989 0.06002 0.00187 1.17451 0.81401 0.74940 0.54942 0.88370 0.70259 0.93734 0.01693 0.00443 0.10944 1.17429 0.81415 0.72472 0.64050 0.90896 0.86792 0.88816 0.14703 0.11011 0.10966 1.17429 0.81418 0.72567 0.62784 0.87770 0.88944 0.89645 0.08757 0.13235 0.16042 1.17429 0.81429 0.72422 0.60802 0.90062 0.87595 0.87902 0.15142 0.09968 0.12674 1.17428 0.81427 0.72333 0.61602 0.85819 0.91054 0.88943 0.08607 0.14724 0.13121 1.17422 0.81430 0.72534 0.69998 0.91373 0.94096 0.86701 0.18528 0.24539 0.13915 1.17423 0.81430 0.72558 0.69737 0.85759 0.92916 0.93251 0.12428 0.23170 0.23003 1.17424 0.81419 0.72583 0.67459 0.83696 0.96238 0.88541 0.07660 0.20961 0.13922 1.17425 0.81417 0.72574 0.67719 0.86736 0.88380 0.93043 0.10990 0.15343 0.17703 1.17426 0.81435 0.72438 0.69128 0.91099 0.87377 0.91492 0.21558 0.15249 0.22137 1.17426 0.81434 0.72399 0.69205 0.91111 0.89494 0.89403 0.21454 0.18776 0.18958 1.17467 0.81392 0.80919 0.24644 0.82295 0.79161 0.81323 0.10392 0.05881 0.09281 1.17468 0.81395 0.80943 0.24430 0.73839 0.84800 0.83892 0.14662 0.05119 0.05096 0.51223 0.26099 0.51192 0.26200 0.51088 0.29781 0.51223 0.27726 0.51100 0.30205 0.51067 0.28415 0.51260 0.26742 0.51371 0.29250 0.51142 0.24992 0.51376 0.30308 0.50774 0.26951 0.50826 0.23692 0.50799 0.28226 0.50856 0.27068 0.50900 0.24586 0.50804 0.27737 0.50831 0.25273 0.50742 0.24219 0.50724 0.23744 0.50748 0.25507 0.51082 0.28062 0.51133 0.27979 0.51110 0.26989 0.51095 0.28194 0.51069 0.27725 0.51165 0.27289 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.285673 -0.283532 -0.245363 -0.250502 0.048088 0.058230 -0.385508 -0.385916 -0.354252 -0.350586 -0.705358 -0.716737 -0.499027 -0.513307 -0.693391 -0.696600 0.272440 0.283558 0.226774 0.226079 0.191316 0.210507 0.186953 0.205175 0.219988 0.193786 0.238666 0.183158 0.222752 0.254817 0.209758 0.220765 0.245146 0.214594 0.238959 0.250390 0.255323 0.237448 0.208565 0.208878 0.219011 0.207111 0.212057 0.215460 0.00000 1.55831089e-01 1.06055897e+00 7.91603294e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3961 2.6957 2.0121 3.3870 -105.8731 -114.7154 -113.3628 -3.1783 5.7067 -8.1966 5.4441 -3.3983 -2.0457 -3.1783 5.7067 -8.1966 36.2217 0.8413 10.6571 52.0217 14.4156 3.2798 -6.1977 -3.6499 20.2218 0.0092 -3976.8386 -2606.1555 -1035.0349 92.4755 -81.3279 -5.2489 -382.2870 -77.9434 -323.6108 -1121.4225 -857.3740 -601.5221 -133.4767 -50.3931 36.6044 0 -848.9227103 8.326E-9 8.01E-6 4.047519,-2.5265571,-1.5209619,-2.3630179,4.2428103,-6.0939683 C01 [X(C14H26O4)] 0.1558311 1.060559 0.7916033 @ 0.000016331 0.000003983 -0.000013674 0.000008076 0.000003876 -0.000000307 0.000001723 -0.000008878 -0.000012366 0.000005318 -0.000004570 -0.000016780 0.000005959 0.000008692 -0.000001224 -0.000004818 0.000009450 0.000007154 0.000029252 0.000024138 -0.000014215 -0.000001283 0.000001063 0.000005750 -0.000024267 -0.000020147 0.000014963 -0.000009136 -0.000007658 0.000005133 -0.000018596 -0.000001090 0.000010309 -0.000006375 -0.000001224 0.000000545 -0.000004227 -0.000004707 0.000004495 0.000002719 0.000000367 -0.000008665 -0.000017371 -0.000005717 0.000004124 0.000011886 -0.000000627 0.000001213 0.000002585 0.000005280 0.000010529 -0.000002159 -0.000004047 0.000003241 -0.000004525 -0.000004619 -0.000001392 -0.000000392 0.000002608 0.000008278 -0.000002813 0.000000420 -0.000001831 -0.000014790 -0.000000639 0.000004308 -0.000003608 0.000005943 0.000008649 0.000003327 -0.000006879 0.000006102 -0.000005953 -0.000005475 -0.000001330 0.000010956 -0.000001103 -0.000011167 0.000002621 0.000002553 -0.000004797 -0.000000245 0.000000009 0.000008132 0.000005445 -0.000002624 -0.000011316 0.000002278 0.000013764 -0.000003898 0.000005723 0.000008890 -0.000003299 -0.000001681 0.000001175 0.000004308 0.000000707 0.000002190 0.000002664 0.000002756 0.000006007 0.000006290 0.000003064 -0.000003587 -0.000009302 0.000000354 -0.000004738 -0.000006036 0.000000725 0.000003818 -0.000005249 -0.000000184 -0.000000368 -0.000001663 -0.000000315 0.000001757 -0.000000276 0.000012077 -0.000007607 -0.000017409 0.000000110 -0.000000879 0.000006329 -0.000000668 -0.000000923 0.000008201 -0.000009260 -0.000001975 0.000005850 -0.000001325 -0.000005903 0.000009629 232.1473999999999 AuxInfo=1/0/N:15,16,11,12,9,10,7,8,13,14,5,6,17,18,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.1,16.1/rA:44OOO1O1CCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s5;s6;;s13;s9;s10;s1s3s13;s2s4s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000243683 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H26O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:15,16,11,12,9,10,7,8,13,14,5,6,17,18,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.1,16.1/rA:44OOO1O1CCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s5;s6;;s13;s9;s10;s1s3s13;s2s4s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8216.inp" -scrdir="/scratch/" chk=000243683-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 000243683 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000155 0.000044 0.084114 0.026063 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.898446e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1451.2631212339 232 536 232 71 71 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:15,16,11,12,9,10,7,8,13,14,5,6,17,18,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.1,16.1/rA:44OOO1O1CCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s5;s6;;s13;s9;s10;s1s3s13;s2s4s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.633926 0.000000 2.337356 4.883510 0.000000 3.751481 2.336703 4.346708 0.000000 1.514110 4.882035 2.804538 4.534767 0.000000 4.446597 1.511828 6.027344 2.806368 5.422870 0.000000 2.428546 5.426727 4.202962 5.502762 1.535189 5.697068 0.000000 4.681268 2.430512 6.617256 4.168258 5.625514 1.535677 5.508279 0.000000 2.999073 6.023344 4.604485 6.531386 2.582322 6.448675 1.544778 6.012336 0.000000 3.812003 3.043946 6.020376 4.501846 4.553228 2.576566 4.153138 1.545194 4.581322 0.000000 2.472374 4.965810 3.319481 3.950014 1.534157 5.297938 2.577689 5.802083 3.960433 4.953379 0.000000 5.850107 2.464321 7.167607 3.408424 6.852251 1.534013 7.210189 2.580803 7.977858 3.954440 6.584767 0.000000 2.402666 3.000775 2.466124 3.550973 3.816412 4.409780 4.791685 4.918548 4.999241 4.690959 4.439769 5.429450 0.000000 3.307523 2.397235 3.255838 2.474519 4.599112 3.814549 5.680008 4.755972 6.193108 4.950907 4.735296 4.505498 1.559394 0.000000 4.379116 6.945037 6.140934 7.661280 3.951573 7.130734 2.568203 6.408192 1.543551 4.879883 5.145252 8.648334 6.324303 7.481366 0.000000 4.815773 4.393177 7.076548 6.031712 5.447515 3.947973 4.681325 2.569381 4.708702 1.543261 6.082907 5.148500 5.740440 6.231624 4.553296 0.000000 1.393752 3.787319 1.253714 3.705121 2.483929 4.939611 3.689453 5.420990 4.067226 4.840608 3.184617 6.150191 1.521283 2.541475 5.533937 5.898025 0.000000 3.312532 1.394079 4.012839 1.253357 4.452499 2.485190 5.354310 3.664778 6.123250 4.021141 4.298202 3.243836 2.572970 1.523573 7.260690 5.465493 3.144697 0.000000 2.116299 5.681510 2.449040 5.256990 1.107310 6.385215 2.194034 6.615914 2.785066 5.549954 2.181779 7.783670 4.052965 4.987100 4.246204 6.359623 2.577015 5.132838 0.000000 4.217209 2.116412 5.812718 2.403446 4.933656 1.106870 5.240465 2.193589 6.218763 2.747548 4.557551 2.179433 4.627384 4.025243 6.927745 4.227908 4.832383 2.549116 5.943760 0.000000 3.390475 6.362466 4.878174 6.186858 2.149746 6.509389 1.109128 6.348651 2.183672 4.985168 2.755337 7.993996 5.784588 6.598069 2.817813 5.451218 4.566224 6.209358 2.582078 5.923284 0.000000 2.620527 4.865625 4.746863 5.123913 2.162408 4.897212 1.108158 4.592858 2.185714 3.206026 2.829204 6.408822 4.862685 5.573998 2.793306 3.769947 4.007123 4.992589 3.093260 4.432666 1.779311 0.000000 5.642919 3.388009 7.629899 4.874149 6.441671 2.154187 6.194203 1.109193 6.756062 2.184857 6.494595 2.733075 6.010561 5.761776 6.974578 2.835565 6.457195 4.558752 7.479756 2.615353 6.926809 5.186598 0.000000 5.071937 2.585009 6.882697 4.714425 6.196141 2.162802 6.103858 1.108323 6.379396 2.188112 6.549174 2.868093 4.891746 4.798672 6.768759 2.783368 5.648981 3.965657 7.101017 3.088685 7.033171 5.273622 1.779149 0.000000 2.619704 5.366417 4.283304 6.169590 2.802077 5.941515 2.172463 5.470771 1.106672 4.139222 4.258862 7.440518 4.230014 5.518061 2.182233 4.269849 3.560417 5.571716 3.047800 5.886463 3.091081 2.542558 6.312173 5.679215 0.000000 3.423127 6.770384 4.479393 7.099812 2.823137 7.334698 2.178540 7.009143 1.109182 5.625667 4.231991 8.850557 5.302520 6.585258 2.182451 5.793297 4.223698 6.708623 2.574572 7.083422 2.523011 3.097529 7.798868 7.343576 1.776517 0.000000 2.825241 2.666968 5.005017 4.112576 3.758863 2.779272 3.550296 2.176683 3.887815 1.106151 4.361355 4.259597 3.680976 4.153015 4.471109 2.184947 3.804560 3.471490 4.676341 2.955565 4.522863 2.805823 3.093610 2.566291 3.307662 4.853548 0.000000 3.851620 3.514003 6.088031 4.406572 4.258017 2.829461 3.786938 2.175552 4.524310 1.109962 4.409187 4.205778 5.144582 5.316720 4.790672 2.181572 5.016077 4.228272 5.331399 2.555982 4.439326 2.727832 2.505644 3.096692 4.340009 5.568296 1.773402 0.000000 2.722067 4.405375 4.021776 3.421816 2.184970 4.472619 2.830994 4.997274 4.295482 4.249984 1.104236 5.734147 4.583435 4.662412 5.300325 5.473051 3.603090 3.885175 3.101784 3.628342 3.081533 2.633644 5.587403 5.848679 4.519850 4.807478 3.849636 3.582258 0.000000 2.735322 4.947253 2.814935 3.568605 2.186756 5.462150 3.528621 6.202558 4.764804 5.562827 1.102479 6.609857 4.173511 4.272768 6.073725 6.810724 2.946790 4.008213 2.506344 4.757141 3.777339 3.821038 6.953490 6.886700 4.919840 4.915864 4.896791 5.120637 1.791003 0.000000 3.439641 6.027795 4.104232 4.918660 2.173754 6.241840 2.850703 6.683659 4.258579 5.746478 1.105612 7.513025 5.493519 5.817725 5.295429 6.763218 4.157551 5.370504 2.544532 5.421662 2.575755 3.229621 7.286081 7.488111 4.797344 4.400387 5.244708 5.076897 1.793704 1.788172 0.000000 6.300693 2.719816 7.558919 4.132554 7.452076 2.185229 7.788997 2.830075 8.383840 4.309237 7.356885 1.104598 5.553192 4.681065 9.030716 5.311521 6.496756 3.685474 8.334481 3.100612 8.654814 7.011994 3.027886 2.675692 7.727253 9.252743 4.568937 4.797584 6.577210 7.364615 8.336564 0.000000 6.009780 2.719785 7.016476 2.947201 6.978164 2.184667 7.542007 3.529912 8.413689 4.755383 6.543125 1.103339 5.434672 4.260355 9.224517 6.072201 6.131623 3.023640 7.849389 2.503216 8.289998 6.833079 3.765178 3.846879 7.905417 9.206372 4.905344 4.897024 5.740544 6.398332 7.467248 1.796122 0.000000 6.581154 3.434386 8.046290 4.173290 7.442986 2.175928 7.657347 2.861540 8.486978 4.237202 7.083255 1.105504 6.423030 5.547613 9.015923 5.300672 7.028879 4.202119 8.437790 2.540859 8.354251 6.760890 2.565830 3.294871 8.035037 9.417830 4.778719 4.333286 6.131939 7.202218 7.921248 1.791641 1.787002 0.000000 3.251333 3.934999 2.661939 4.472681 4.560601 5.400718 5.560573 5.873839 5.566168 5.669724 5.278883 6.308482 1.103530 2.176256 6.913522 6.597605 2.133883 3.500242 4.565903 5.689644 6.537213 5.762229 6.975528 5.712717 4.745674 5.705288 4.640843 6.190136 5.557317 4.922213 6.278845 6.311398 6.270144 7.343914 0.000000 2.470522 2.652054 3.311170 3.884560 3.979161 3.978130 4.622693 4.183495 4.665656 3.915538 4.767603 5.084457 1.101288 2.189494 5.820936 4.816453 2.167656 2.771871 4.372229 4.360845 5.695558 4.537161 5.292429 4.034302 3.767116 5.134691 2.906098 4.543109 4.761155 4.735802 5.821750 5.108999 5.308236 6.036759 1.800443 0.000000 3.717834 3.326588 3.024497 2.603754 4.782076 4.614268 6.059250 5.693824 6.679636 5.848932 4.712460 5.204944 2.199807 1.102170 8.061895 7.184540 2.737316 2.142044 5.024792 4.641325 6.872763 6.077305 6.654890 5.829693 6.113461 6.943212 5.050209 6.076136 4.775779 4.018798 5.724095 5.476761 4.762967 6.212050 2.554676 3.101521 0.000000 4.247618 2.610658 4.179267 3.179043 5.621333 4.051927 6.612016 4.950433 6.996583 5.383886 5.823226 4.461278 2.172242 1.105143 8.220048 6.571960 3.473700 2.144912 5.997428 4.505713 7.578088 6.448979 5.932991 4.772684 6.214518 7.412989 4.658480 5.904243 5.696699 5.375975 6.911918 4.388783 4.218719 5.558924 2.435144 2.543170 1.793892 0.000000 5.016214 7.722359 6.671315 8.205753 4.276459 7.813155 2.834523 7.148442 2.201241 5.606624 5.287857 9.329903 7.141067 8.237658 1.106616 5.323487 6.196057 7.947016 4.511593 7.480596 2.632312 3.144219 7.632567 7.618836 3.110194 2.554667 5.285990 5.327043 5.482566 6.275954 5.206360 9.801763 9.870345 9.629145 7.755880 6.730592 8.733776 9.048960 0.000000 4.503495 6.522374 6.537029 7.416638 4.265737 6.522436 2.836846 5.646239 2.197196 4.112340 5.316911 8.004052 6.376615 7.406307 1.106935 3.603184 5.758967 7.011214 4.798616 6.361815 3.193747 2.608660 6.105963 6.025138 2.542226 3.108329 3.910676 4.030917 5.241102 6.284463 5.556674 8.373476 8.669494 8.283076 7.069173 5.745222 8.085161 8.088493 1.786135 0.000000 5.048955 7.566621 6.651023 8.463947 4.776032 7.846699 3.532053 7.032901 2.201873 5.544058 6.086894 9.344904 6.744418 8.022318 1.105259 5.021176 6.063059 7.944555 4.920300 7.759379 3.828362 3.814335 7.624715 7.246391 2.533882 2.527149 5.098020 5.620884 6.301102 6.949021 6.270519 9.624150 9.959737 9.752134 7.199856 6.184380 8.639318 8.679405 1.787133 1.786640 0.000000 5.779616 5.035122 8.061963 6.607166 6.312815 4.288085 5.481061 2.839195 5.610374 2.202289 6.792367 5.291525 6.725463 7.072828 5.281779 1.106742 6.890320 6.156751 7.274961 4.532047 6.126332 4.487233 2.656134 3.128967 5.283846 6.711905 3.112752 2.550763 6.070345 7.552364 7.403512 5.472216 6.282903 5.216168 7.614419 5.820850 8.017044 7.380362 5.925259 4.239903 5.767546 0.000000 5.146648 4.480336 7.272065 6.413125 5.983753 4.254245 5.317361 2.838556 5.105079 2.197516 6.760210 5.334554 5.675591 6.238610 4.989143 1.106441 6.058176 5.659654 6.804792 4.769864 6.185923 4.533470 3.219133 2.599392 4.466208 6.125689 2.551227 3.108251 6.232060 7.400579 7.519420 5.271339 6.289469 5.594202 6.408494 4.646456 7.264417 6.419711 5.885886 4.122091 5.252918 1.786201 0.000000 4.684423 5.077887 6.973458 6.512979 5.086034 4.769741 4.075101 3.532941 3.928930 2.201017 5.866655 6.085133 5.951935 6.647608 3.543757 1.106016 5.875980 5.987082 5.928273 4.888438 4.763958 3.249469 3.842881 3.807838 3.634326 5.014036 2.531055 2.528538 5.383245 6.701380 6.428731 6.316857 6.941453 6.260725 6.773205 5.073143 7.539732 7.100843 4.291641 2.543666 4.002512 1.787465 1.785938 0.000000 C14H26O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:15,16,11,12,9,10,7,8,13,14,5,6,17,18,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:13.3,14.3,15.1,16.1/rA:44OOO1O1CCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s5;s6;s7;s8;s5;s6;;s13;s9;s10;s1s3s13;s2s4s14;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4188705 0.2953643 0.2071595 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= 12880 NPrTT= 64002 LenC2= 11715 LenP2D= 36701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.05D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 229 229 229 229 229 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -848.395747478398 -848.565315503884 -0.169568025487 -848.620992452092 -0.055676948208 -847.968039317425 0.652953134667 -848.876333590494 -0.908294273069 -848.920344892992 -0.044011302497 -848.922534707881 -0.002189814889 -848.922626939398 -0.000092231517 -848.922648124411 -0.000021185013 -848.922656255272 -0.000008130861 -848.922666805772 -0.000010550501 -848.922667215818 -0.000000410046 -848.922667194962 0.000000020856 -848.922667293790 -0.000000098828 -848.922667299559 -0.000000005769 -848.922667300555 -0.000000000996 -848.922667300576 -0.000000000021 -848.922667300602 -0.000000000025 -848.922667301 18 8.446750091789e+02 -4.883453178735e+03 1.738592381021e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777744. IVT= 183286 IEndB= 183286 NGot= 939524096 MDV= 574070905 LenX= 574070905 LenY= 574016640 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= 27028 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371607189. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 1.81D+02 4.64D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 5.30D+01 1.80D+00. 132 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 7.83D-02 2.40D-02. 132 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 2.49D-05 3.95D-04. 57 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 1.99D-09 3.32D-06. 3 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 1.05D-13 2.76D-08. InvSVY: IOpt=1 It= 1 EMax= 3.73D-15 Solved reduced A of dimension 588 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.000 1.298 175.330 1.428 1.236 145.255 235.628 -14.080 284.864 7.607 -4.435 259.729 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3809.400S 2018-01-20T13:47:06.000+01:00 -18.80074 -18.79995 -18.75808 -18.75654 -10.02697 -10.02560 -9.95934 -9.95743 -9.92332 -9.92115 -9.89773 -9.89677 -9.89201 -9.89173 -9.89018 -9.88477 -9.88370 -9.88348 -1.00244 -1.00029 -0.92569 -0.92492 -0.74754 -0.73435 -0.72101 -0.68622 -0.68216 -0.63146 -0.61817 -0.61573 -0.56805 -0.55161 -0.52762 -0.52532 -0.49682 -0.49272 -0.45889 -0.44136 -0.42759 -0.41004 -0.40854 -0.40441 -0.40163 -0.40011 -0.39133 -0.38874 -0.37850 -0.36576 -0.35549 -0.35375 -0.35304 -0.35186 -0.34652 -0.33905 -0.33523 -0.33107 -0.32904 -0.32095 -0.31184 -0.30075 -0.29876 -0.29067 -0.28855 -0.28662 -0.28559 -0.28161 -0.27835 -0.25174 -0.25117 -0.22421 -0.22247 -0.05209 -0.04031 0.05069 0.05771 0.05992 0.07414 0.08436 0.09752 0.09998 0.10630 0.11258 0.11717 0.11943 0.12388 0.13353 0.13457 0.13785 0.14150 0.14734 0.15278 0.15724 0.15812 0.16033 0.16270 0.16636 0.16904 0.17084 0.17570 0.17962 0.18469 0.18914 0.19088 0.19602 0.20017 0.20181 0.20576 0.21167 0.21883 0.22249 0.23157 0.23233 0.24212 0.24495 0.24588 0.25648 0.26382 0.27172 0.27403 0.28023 0.28572 0.29095 0.30285 0.30543 0.31401 0.31949 0.33172 0.33617 0.34502 0.34673 0.35679 0.35982 0.37070 0.37718 0.38215 0.38304 0.39945 0.40146 0.40771 0.42035 0.42665 0.43411 0.44601 0.45714 0.45996 0.47654 0.47999 0.49224 0.49678 0.50837 0.51087 0.52003 0.53859 0.55460 0.57338 0.60254 0.62014 0.63177 0.64946 0.68380 0.69995 0.74085 0.75639 0.79133 0.80492 0.80966 0.82673 0.84790 0.86219 0.86957 0.88026 0.89205 0.89624 0.90783 0.94071 0.94488 0.97521 0.98664 0.99997 1.00835 1.01951 1.02843 1.03547 1.04129 1.04742 1.06497 1.06991 1.08324 1.09213 1.09756 1.10257 1.11308 1.13125 1.13826 1.14738 1.15569 1.17737 1.18360 1.19583 1.19962 1.23949 1.24548 1.25973 1.26605 1.28992 1.31590 1.35099 1.38813 1.44926 1.45506 1.68572 1.69529 1.74284 1.78057 22.35577 22.45598 22.47339 22.48044 22.57175 22.58846 22.60223 22.62981 22.63933 22.64047 22.64934 22.65060 22.67777 22.68429 41.51426 41.52847 41.54555 41.55923 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.285629 -0.283662 -0.245294 -0.250649 0.048201 0.058233 -0.385605 -0.385957 -0.354095 -0.350487 -0.705543 -0.716682 -0.499116 -0.513277 -0.693449 -0.696571 0.272232 0.283994 0.226778 0.225995 0.191340 0.210522 0.186956 0.205180 0.219943 0.193757 0.238650 0.183124 0.222782 0.254886 0.209784 0.220747 0.245132 0.214577 0.238969 0.250400 0.255321 0.237440 0.208570 0.208893 0.219017 0.207104 0.212045 0.215441 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O C C C C C C C C C C C C C C -0.285629 -0.283662 -0.245294 -0.250649 0.274979 0.284229 0.016257 0.006179 0.059604 0.071288 -0.018090 -0.036225 -0.009747 -0.020516 -0.056968 -0.061981 0.272232 0.283994 0.00000 -1.49311189e-01 1.27242269e+00 -3.66698729e-01 1.70000312e+02 1.29753876e+00 1.75329545e+02 1.42844859e+00 1.23558792e+00 1.45254778e+02 -17.5575 -8.3724 -7.6942 -0.0008 -0.0008 0.0005 8.6621 19.1802 37.3879 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.5698 18.3162 37.3526 39.9000 41.7072 49.6621 55.3559 61.8594 74.7803 104.0667 113.0485 131.8577 157.6156 164.7519 183.7341 202.1044 213.9010 223.5990 225.1810 227.8605 263.0332 293.9513 300.2285 330.2943 351.5983 409.4413 423.2608 450.9167 453.3692 470.8778 475.8832 561.7857 593.2770 661.3914 702.5050 721.7296 729.6883 766.7330 775.8814 842.5970 854.1881 866.7139 867.2131 873.2714 877.1639 932.1247 934.7545 950.1490 974.4922 989.6130 992.0331 1027.6213 1029.8881 1033.3763 1070.5012 1072.0799 1110.3401 1114.2984 1120.9166 1134.2716 1135.4146 1149.8390 1169.4260 1171.1716 1222.6175 1234.1356 1236.3792 1247.5240 1270.6535 1274.1728 1288.5531 1293.7166 1312.4148 1319.2388 1327.3325 1328.6876 1332.9036 1340.4971 1363.0520 1366.2043 1385.6873 1386.6384 1388.3713 1391.1353 1447.4120 1449.5774 1452.4979 1453.3510 1464.3776 1465.1095 1470.7765 1473.3210 1475.0592 1475.4524 1476.3163 1478.7983 1484.2657 1485.3069 1632.9297 1635.4243 2967.8866 2969.9660 2970.6381 2973.4031 2976.5083 2979.2215 2988.4387 2991.4061 3010.8773 3014.1773 3019.2525 3023.6764 3027.2997 3036.6820 3043.3045 3044.9327 3066.4686 3068.5381 3070.4658 3073.2884 3085.5257 3087.0697 3097.1312 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