Gaussian 09 GINC-KIMIK2029 CBGUSER 000125465 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.11589999999995 0 1 AuxInfo=1/0/N:14,10,9,8,12,11,13,7,6,5,4,2,3,1/CRV:2.3,3.3,7.3,13.1/rA:30OOO1CCCCCC3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s6;s7s9;s1s4;s2s5;s1s3;s13;s4;s5;s6;s7;s8;s8;s9;s10;s11;s11;s12;s12;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12935.inp" -scrdir="/scratch/" chk=000125465.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000125465 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 14 14 14 11 13 12 27 13 5 6 11 15 7 12 16 8 9 17 8 10 18 19 20 10 21 22 23 24 25 26 14 28 29 30 1.4169 1.3697 1.4161 0.9725 1.2235 1.5696 1.5536 1.5226 1.0993 1.5545 1.525 1.0986 1.5337 1.5109 1.0911 1.5337 1.5125 1.0908 1.0951 1.0979 1.3412 1.0781 1.0782 1.0965 1.0961 1.0943 1.0949 1.4987 1.0928 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 5 5 5 6 6 11 4 4 4 7 7 12 4 4 4 8 8 9 5 5 5 8 8 10 6 6 6 7 7 19 6 6 10 7 7 9 1 1 1 4 4 23 2 2 2 5 5 25 1 1 3 13 13 13 28 28 29 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 27 6 11 15 11 15 15 7 12 16 12 16 16 8 9 17 9 17 17 8 10 18 10 18 18 7 19 20 19 20 20 10 21 21 9 22 22 4 23 24 23 24 24 5 25 26 25 26 26 3 14 14 28 29 30 29 30 30 115.9867 107.1527 102.4504 113.2578 110.5084 114.6177 107.4464 108.3431 102.1711 112.0705 110.4679 112.5438 111.0289 108.4908 100.1896 110.2468 116.0475 98.5122 114.5788 114.9974 102.5072 106.9969 116.7202 98.3511 115.3786 114.6821 93.6514 113.4364 113.4226 113.7681 113.4112 108.6755 107.219 126.2028 126.5009 107.249 126.185 126.469 108.6706 109.2835 109.7263 109.4145 111.4883 108.2317 108.5783 108.6472 108.5226 112.158 110.3511 108.5055 125.8697 110.0682 124.0621 109.7865 109.7884 109.3833 110.6509 108.5926 108.6075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 27 27 27 6 6 6 11 11 11 15 15 15 5 5 5 11 11 11 15 15 15 5 5 5 6 6 6 15 15 15 4 4 4 12 12 12 16 16 16 4 4 4 7 7 7 16 16 16 4 4 4 9 9 9 17 17 17 4 4 8 8 17 17 5 5 5 10 10 10 18 18 18 5 5 8 8 18 18 6 6 21 21 1 1 1 3 3 3 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 13 13 11 11 11 13 13 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 4 23 24 3 14 5 25 26 7 12 16 7 12 16 7 12 16 8 9 17 8 9 17 8 9 17 1 23 24 1 23 24 1 23 24 8 10 18 8 10 18 8 10 18 2 25 26 2 25 26 2 25 26 7 19 20 7 19 20 7 19 20 10 21 10 21 10 21 6 19 20 6 19 20 6 19 20 9 22 9 22 9 22 7 22 7 22 28 29 30 28 29 30 179.997 -60.666 57.8611 -0.0049 179.9795 179.4075 -58.3593 59.4377 5.4111 126.1193 -112.7745 129.4129 -109.8789 11.2274 -108.8187 11.8895 132.9958 -40.7259 62.3708 -164.6598 -163.8172 -60.7204 72.2489 75.7276 178.8243 -48.2063 -177.5405 63.2045 -56.4817 -60.4716 -179.7265 60.5872 59.4864 -59.7686 -179.4548 31.8077 -71.0993 158.9048 -88.5714 168.5216 38.5258 149.5933 46.6863 -83.3095 65.0373 -55.0353 -176.1381 179.5335 59.4609 -61.6419 -57.2026 -177.2752 61.622 59.0789 -58.8148 176.565 -53.4053 -171.299 64.0809 -175.9742 66.1321 -58.4881 -69.2981 107.6644 34.9347 -148.1027 157.1993 -25.8382 -56.121 61.4973 -173.6166 53.4635 171.0818 -64.0321 175.928 -66.4537 58.4324 70.5695 -106.0262 -35.3181 148.0862 -158.2888 25.1154 0.2446 176.8279 -176.7062 -0.1229 60.7172 -61.1371 179.7804 -119.2981 118.8477 -0.2349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6348 LenP2D= 21562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.45D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00143 0.00435 0.00464 0.00590 0.00987 0.01226 0.01757 0.01779 0.02085 0.02347 0.02581 0.03275 0.04003 0.04131 0.04229 0.04274 0.04344 0.04655 0.04793 0.05025 0.05322 0.05417 0.05441 0.05530 0.05636 0.06002 0.06062 0.06830 0.07293 0.07581 0.08377 0.09327 0.09784 0.11133 0.11326 0.11446 0.11987 0.13549 0.13741 0.14294 0.15766 0.15897 0.15983 0.16112 0.16544 0.16691 0.16919 0.21128 0.22168 0.22642 0.23326 0.23437 0.24445 0.25068 0.25392 0.26684 0.27883 0.28198 0.29787 0.30023 0.31633 0.32480 0.33505 0.33773 0.33831 0.34019 0.34109 0.34198 0.34302 0.34358 0.34458 0.34526 0.34701 0.34749 0.35140 0.36053 0.36223 0.39677 0.44005 0.50032 0.52930 0.53332 0.93252 RFO step: Lambda=-7.47855888D-08. 1 2 3 0.00160362 0.00000340 0.00000000 0.00000317 0.00000017 0.00000017 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 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 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 2.83232 2.63873 2.78904 1.87052 2.36666 2.97556 2.99301 2.87924 2.09045 2.99818 2.89425 2.09093 2.95105 2.89877 2.07739 2.95320 2.90068 2.08206 2.09038 2.08404 2.58107 2.06619 2.06638 2.08668 2.08843 2.10089 2.10059 2.86388 2.08526 2.08647 2.07773 2.02878 1.91469 1.79837 1.95405 1.90793 2.02253 1.88991 1.88745 1.78925 1.97507 1.93345 1.97594 1.91715 1.87309 1.73314 1.88201 1.98038 1.74897 2.05253 2.03057 1.76704 1.83885 1.99604 1.74712 2.05162 2.02616 1.63487 1.97879 1.96975 1.98874 1.96438 1.91518 1.87400 2.18341 2.22185 1.87177 2.17827 2.22773 1.87058 1.89383 1.89587 1.94016 1.96062 1.90104 1.86066 1.92995 1.92943 1.92991 1.91833 1.89571 2.15179 1.92749 2.20389 1.92567 1.91959 1.91367 1.87311 1.91894 1.91249 3.01984 -1.16669 0.89758 -0.01211 3.12646 3.10376 -1.08073 1.01931 0.07720 2.21147 -1.96727 2.26244 -1.88648 0.21796 -1.92970 0.20457 2.30901 -0.70386 1.11069 -2.89698 -2.84389 -1.02934 1.24617 1.31599 3.13054 -0.87713 3.13125 1.06440 -1.07089 -1.09637 3.11997 0.98468 1.02825 -1.03860 3.10930 0.57685 -1.23639 2.80081 -1.55683 2.91312 0.66713 2.63292 0.81969 -1.42631 1.04955 -1.04918 3.14118 3.07591 0.97719 -1.11564 -1.08885 3.09561 1.00279 1.03870 -1.02232 3.06965 -0.88410 -2.94512 1.14685 -3.10208 1.12009 -1.07112 -1.21961 1.83265 0.58373 -2.64720 2.81627 -0.41466 -0.99861 1.05416 -3.03408 0.88708 2.93985 -1.14839 3.09737 -1.13305 1.06190 1.23542 -1.80164 -0.59253 2.65359 -2.81983 0.42630 0.00577 3.03896 -3.04393 -0.01074 0.96277 -1.10029 3.07876 -2.18196 2.03816 -0.06597 -0.00007 0.00002 -0.00003 0.00000 0.00008 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00005 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00004 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00031 -0.00023 -0.00012 0.00001 0.00008 0.00006 -0.00008 -0.00005 0.00000 -0.00010 0.00011 0.00001 0.00007 0.00004 0.00000 0.00005 0.00004 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00004 0.00002 0.00011 -0.00002 0.00001 0.00001 -0.00003 0.00017 0.00002 -0.00008 -0.00010 0.00003 0.00013 -0.00001 -0.00003 -0.00006 -0.00005 0.00012 0.00007 -0.00005 0.00001 0.00008 0.00004 -0.00004 -0.00004 -0.00004 0.00005 0.00006 -0.00002 -0.00002 -0.00002 -0.00003 -0.00005 -0.00003 0.00000 -0.00001 0.00005 0.00003 -0.00001 0.00010 -0.00010 -0.00001 0.00012 -0.00011 -0.00011 -0.00013 -0.00011 0.00012 0.00011 0.00010 0.00007 0.00006 0.00001 0.00001 -0.00004 -0.00011 0.00007 0.00004 -0.00011 0.00004 -0.00006 -0.00011 0.00006 0.00011 -0.00003 -0.00054 -0.00052 -0.00054 -0.00005 -0.00014 -0.00020 -0.00011 -0.00020 0.00000 0.00010 -0.00004 0.00001 0.00011 -0.00003 -0.00011 -0.00001 -0.00016 -0.00001 -0.00003 0.00002 0.00005 0.00003 0.00008 -0.00006 -0.00008 -0.00003 0.00004 0.00019 -0.00010 0.00003 0.00019 -0.00011 0.00021 0.00037 0.00007 0.00002 0.00001 0.00001 0.00004 0.00003 0.00003 -0.00002 -0.00003 -0.00003 0.00023 0.00010 0.00026 0.00024 0.00011 0.00027 0.00036 0.00024 0.00040 -0.00003 0.00002 0.00001 -0.00010 -0.00005 -0.00007 0.00001 0.00006 0.00004 0.00009 -0.00002 0.00011 0.00000 0.00000 -0.00011 0.00000 -0.00006 0.00001 0.00007 0.00001 0.00008 0.00000 -0.00006 0.00002 0.00004 0.00001 -0.00002 -0.00005 0.00004 0.00002 -0.00006 -0.00001 0.00004 0.00009 -0.00132 -0.00138 -0.00123 -0.00141 -0.00148 -0.00133 0.00003 -0.00009 -0.00018 -0.00001 0.00002 0.00008 -0.00008 0.00000 0.00001 -0.00012 -0.00005 0.00001 0.00003 0.00002 0.00000 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 -0.00006 0.00005 0.00003 -0.00003 -0.00011 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00004 0.00001 0.00002 -0.00003 0.00001 -0.00005 -0.00002 -0.00005 0.00002 0.00000 0.00005 -0.00001 -0.00006 -0.00002 0.00003 0.00003 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00006 -0.00007 0.00008 -0.00004 -0.00002 -0.00015 0.00008 0.00009 -0.00004 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0.00000 0.00008 0.00003 0.00002 0.00003 0.00000 0.00001 0.00002 0.00002 -0.00002 0.00001 0.00005 0.00005 0.00012 -0.00008 0.00006 0.00004 -0.00006 0.00006 0.00000 -0.00007 -0.00009 0.00005 0.00014 -0.00003 0.00002 -0.00005 -0.00003 0.00009 0.00008 -0.00010 -0.00001 0.00003 0.00006 -0.00004 0.00001 -0.00005 -0.00001 0.00004 0.00000 0.00001 0.00001 -0.00004 -0.00002 -0.00004 -0.00001 -0.00001 0.00004 0.00003 0.00003 0.00007 -0.00011 -0.00001 0.00013 -0.00011 -0.00010 -0.00007 -0.00018 0.00020 0.00006 0.00008 -0.00007 0.00014 0.00010 -0.00003 -0.00002 -0.00011 0.00007 0.00011 -0.00018 0.00023 -0.00028 -0.00011 0.00009 0.00038 -0.00032 0.00239 0.00253 0.00248 -0.00050 -0.00095 0.00139 0.00139 0.00141 -0.00004 0.00006 -0.00013 -0.00002 0.00008 -0.00010 -0.00016 -0.00006 -0.00025 0.00003 -0.00001 -0.00001 0.00008 0.00004 0.00004 -0.00001 -0.00006 -0.00005 -0.00004 0.00000 -0.00029 -0.00005 -0.00001 -0.00030 0.00014 0.00017 -0.00012 0.00006 0.00004 0.00006 0.00006 0.00004 0.00006 0.00007 0.00005 0.00007 0.00021 0.00011 0.00028 0.00026 0.00016 0.00033 0.00035 0.00025 0.00042 0.00000 0.00004 0.00003 -0.00002 0.00002 0.00001 0.00007 0.00011 0.00011 0.00009 0.00000 0.00007 -0.00002 0.00002 -0.00007 -0.00003 -0.00009 -0.00003 0.00001 -0.00005 0.00002 -0.00003 -0.00010 -0.00003 0.00003 -0.00002 0.00003 -0.00002 0.00004 -0.00002 -0.00007 0.00001 0.00001 0.00009 -0.00706 -0.00714 -0.00651 -0.00752 -0.00760 -0.00696 2.83265 2.63841 2.78874 1.87051 2.36676 2.97570 2.99285 2.87920 2.09046 2.99795 2.89431 2.09095 2.95115 2.89883 2.07739 2.95328 2.90071 2.08208 2.09041 2.08404 2.58108 2.06621 2.06639 2.08666 2.08844 2.10095 2.10064 2.86400 2.08518 2.08653 2.07777 2.02872 1.91475 1.79837 1.95398 1.90785 2.02258 1.89005 1.88742 1.78927 1.97502 1.93342 1.97603 1.91723 1.87299 1.73313 1.88204 1.98044 1.74893 2.05254 2.03052 1.76703 1.83889 1.99604 1.74713 2.05163 2.02612 1.63485 1.97875 1.96975 1.98873 1.96442 1.91521 1.87404 2.18348 2.22174 1.87176 2.17840 2.22762 1.87048 1.89376 1.89569 1.94036 1.96069 1.90112 1.86059 1.93009 1.92953 1.92988 1.91831 1.89560 2.15187 1.92760 2.20371 1.92590 1.91932 1.91357 1.87321 1.91932 1.91217 3.02222 -1.16416 0.90006 -0.01261 3.12552 3.10515 -1.07934 1.02072 0.07716 2.21153 -1.96740 2.26242 -1.88640 0.21786 -1.92986 0.20451 2.30877 -0.70383 1.11068 -2.89699 -2.84381 -1.02930 1.24621 1.31598 3.13048 -0.87719 3.13121 1.06440 -1.07118 -1.09642 3.11996 0.98438 1.02838 -1.03843 3.10918 0.57691 -1.23635 2.80087 -1.55677 2.91316 0.66719 2.63299 0.81974 -1.42623 1.04976 -1.04907 3.14146 3.07618 0.97735 -1.11531 -1.08849 3.09586 1.00320 1.03870 -1.02228 3.06969 -0.88412 -2.94510 1.14687 -3.10201 1.12020 -1.07102 -1.21952 1.83265 0.58379 -2.64722 2.81628 -0.41473 -0.99864 1.05407 -3.03410 0.88709 2.93979 -1.14838 3.09733 -1.13314 1.06187 1.23545 -1.80166 -0.59250 2.65357 -2.81979 0.42628 0.00570 3.03897 -3.04392 -0.01066 0.95571 -1.10744 3.07225 -2.18948 2.03056 -0.07293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000013 0.009051 0.001604 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.518761e-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 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 14 14 14 11 13 12 27 13 5 6 11 15 7 12 16 8 9 17 8 10 18 19 20 10 21 22 23 24 25 26 14 28 29 30 1.4988 1.3964 1.4759 0.9898 1.2524 1.5746 1.5838 1.5236 1.1062 1.5866 1.5316 1.1065 1.5616 1.534 1.0993 1.5628 1.535 1.1018 1.1062 1.1028 1.3658 1.0934 1.0935 1.1042 1.1052 1.1117 1.1116 1.5155 1.1035 1.1041 1.0995 -DE/DX = -0.0001|-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 = -0.0001|-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 11 12 5 5 5 6 6 11 4 4 4 7 7 12 4 4 4 8 8 9 5 5 5 8 8 10 6 6 6 7 7 19 6 6 10 7 7 9 1 1 1 4 4 23 2 2 2 5 5 25 1 1 3 13 13 13 28 28 29 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 27 6 11 15 11 15 15 7 12 16 12 16 16 8 9 17 9 17 17 8 10 18 10 18 18 7 19 20 19 20 20 10 21 21 9 22 22 4 23 24 23 24 24 5 25 26 25 26 26 3 14 14 28 29 30 29 30 30 116.2404 109.7035 103.0391 111.9585 109.3164 115.8824 108.2839 108.1431 102.5167 113.1632 110.7783 113.213 109.8448 107.3201 99.3018 107.831 113.4676 100.2088 117.6011 116.3432 101.2441 105.3582 114.3644 100.1026 117.5493 116.0904 93.6714 113.3765 112.8586 113.9465 112.5507 109.7314 107.3725 125.1003 127.3026 107.2445 124.8058 127.6393 107.1763 108.5087 108.6255 111.1629 112.3355 108.9217 106.6081 110.5782 110.548 110.5756 109.9124 108.6163 123.2887 110.4373 126.2737 110.3326 109.9846 109.6455 107.3214 109.9471 109.5774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 11 11 27 27 27 6 6 6 11 11 11 15 15 15 5 5 5 11 11 11 15 15 15 5 5 5 6 6 6 15 15 15 4 4 4 12 12 12 16 16 16 4 4 4 7 7 7 16 16 16 4 4 4 9 9 9 17 17 17 4 4 8 8 17 17 5 5 5 10 10 10 18 18 18 5 5 8 8 18 18 6 6 21 21 1 1 1 3 3 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 13 13 13 13 13 11 11 11 13 13 12 12 12 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 4 23 24 3 14 5 25 26 7 12 16 7 12 16 7 12 16 8 9 17 8 9 17 8 9 17 1 23 24 1 23 24 1 23 24 8 10 18 8 10 18 8 10 18 2 25 26 2 25 26 2 25 26 7 19 20 7 19 20 7 19 20 10 21 10 21 10 21 6 19 20 6 19 20 6 19 20 9 22 9 22 9 22 7 22 7 22 28 29 30 28 29 173.024 -66.8463 51.4277 -0.6937 179.133 177.8321 -61.9215 58.4021 4.4234 126.7081 -112.7163 129.6281 -108.0872 12.4883 -110.5637 11.721 132.2966 -40.328 63.6379 -165.9848 -162.9429 -58.977 71.4002 75.4008 179.3667 -50.2561 179.4073 60.9856 -61.3573 -62.8172 178.761 56.4182 58.9141 -59.5076 178.1495 33.0511 -70.8397 160.4745 -89.1998 166.9094 38.2236 150.8554 46.9646 -81.7213 60.1345 -60.1136 179.9762 176.2369 55.9888 -63.9214 -62.3863 177.3656 57.4554 59.513 -58.5748 175.8782 -50.6552 -168.743 65.7099 -177.7359 64.1763 -61.3708 -69.8785 105.0031 33.4451 -151.6734 161.3602 -23.7583 -57.2161 60.399 -173.8397 50.8257 168.4408 -65.7979 177.466 -64.9189 60.8424 70.7843 -103.2263 -33.9497 152.0396 -161.5643 24.425 0.3307 174.1195 -174.4044 -0.6156 55.1624 -63.0422 176.4001 -125.0173 116.7781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.11589999999995 AuxInfo=1/0/N:14,10,9,8,12,11,13,7,6,5,4,2,3,1/CRV:2.3,3.3,7.3,13.1/rA:30OOO1CCCCCC3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s6;s7s9;s1s4;s2s5;s1s3;s13;s4;s5;s6;s7;s8;s8;s9;s10;s11;s11;s12;s12;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.568129 0.000000 2.310152 5.611681 0.000000 2.388988 2.975511 4.218544 0.000000 3.806412 2.388915 5.218380 1.569646 0.000000 2.968180 4.370748 4.973917 1.553627 2.434966 0.000000 4.647523 3.785903 6.244163 2.430869 1.554502 2.236935 0.000000 4.372229 4.349017 6.368065 2.368330 2.408563 1.533682 1.533656 0.000000 3.600624 5.130262 5.106734 2.514188 2.859228 1.510872 2.299894 2.306707 0.000000 4.544081 4.845967 5.886565 2.902805 2.465531 2.298076 1.512531 2.305140 1.341167 0.000000 1.416910 3.473331 2.722070 1.522611 2.582551 2.588998 3.634310 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6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13230 0.85936 0.94796 0.86798 1.00573 1.24646 1.21134 0.12226 0.43643 0.39160 1.13228 0.85953 0.94192 0.90190 1.16326 0.99011 1.31567 0.42601 0.19900 0.50004 1.13249 0.85920 0.97539 0.84235 1.29718 1.03020 1.07014 0.42886 0.35205 0.23999 1.17432 0.81401 0.72501 0.57861 0.86331 0.86823 0.89474 0.00743 0.04798 0.15310 1.17432 0.81403 0.72546 0.58033 0.85125 0.86213 0.91196 0.04610 0.01515 0.15553 1.17430 0.81407 0.72657 0.59207 0.88055 0.86903 0.89104 0.08911 0.03705 0.14226 1.17430 0.81407 0.72613 0.60622 0.91712 0.86233 0.86035 0.24823 0.04781 0.01876 1.17433 0.81405 0.72970 0.63396 0.85599 0.92117 0.88358 0.09000 0.34309 0.12799 1.17442 0.81405 0.75406 0.51267 0.89344 0.83959 0.86953 0.12704 0.19579 0.07556 1.17443 0.81402 0.75500 0.50126 0.88186 0.81448 0.90389 0.08219 0.13123 0.18104 1.17430 0.81410 0.74568 0.63880 0.79053 0.95859 0.88416 0.03175 0.22294 0.12835 1.17435 0.81414 0.74791 0.60282 0.85262 0.81198 0.95306 0.13853 0.09329 0.25173 1.17458 0.81405 0.81129 0.18920 0.83845 0.76503 0.86543 0.06303 0.13107 0.07467 1.17413 0.81429 0.72847 0.70092 0.91111 0.93113 0.92165 0.18404 0.20456 0.19768 0.52013 0.21635 0.51895 0.22075 0.52234 0.20920 0.52325 0.22328 0.52279 0.25423 0.51673 0.22170 0.52077 0.22638 0.52068 0.22930 0.51594 0.21485 0.51727 0.24480 0.52558 0.26983 0.52510 0.27057 0.49969 0.15270 0.50842 0.24908 0.50822 0.24692 0.50870 0.24833 -3.0226 -0.0140 2.4040 3.8621 -79.4455 -78.6313 -84.8630 -10.8704 7.1874 5.4441 1.5344 2.3486 -3.8831 -10.8704 7.1874 5.4441 -9.8218 29.3295 -3.5438 -15.2230 2.1421 32.2949 -12.9234 -3.6928 9.5832 -0.9825 -2730.6137 -875.0079 -381.0279 -78.4755 126.2567 -92.4547 49.3964 10.4286 11.6777 -587.5897 -563.3841 -226.8360 33.7625 -21.7515 6.9388 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.11589999999995 AuxInfo=1/0/N:14,10,9,8,12,11,13,7,6,5,4,2,3,1/CRV:2.3,3.3,7.3,13.1/rA:30OOO1CCCCCC3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s6;s7s9;s1s4;s2s5;s1s3;s13;s4;s5;s6;s7;s8;s8;s9;s10;s11;s11;s12;s12;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.491521 0.000000 2.331934 5.647821 0.000000 2.432406 2.945529 4.244977 0.000000 3.859213 2.411672 5.249547 1.574597 0.000000 3.046255 4.388008 4.959113 1.583834 2.472492 0.000000 4.742664 3.859032 6.253899 2.465642 1.586567 2.278916 0.000000 4.456427 4.384451 6.385234 2.397244 2.434410 1.561629 1.562764 0.000000 3.670093 5.140764 4.988968 2.519817 2.880717 1.533965 2.337669 2.375050 0.000000 4.627974 4.884027 5.799642 2.917100 2.482609 2.338743 1.534972 2.374853 1.365841 0.000000 1.498800 3.384285 2.762509 1.523627 2.568076 2.633779 3.657697 3.814447 3.056016 3.637384 0.000000 4.765403 1.475899 6.197959 2.592735 1.531570 3.658430 2.603541 3.239632 4.348175 3.869627 3.572104 0.000000 1.396355 5.482376 1.252382 3.727195 5.013717 4.298131 5.934597 5.770750 4.619105 5.604420 2.459038 5.937971 0.000000 2.392575 6.659509 2.472058 4.807017 6.248462 5.126024 7.052616 6.611906 5.589099 6.733184 3.786902 7.111406 1.515502 0.000000 2.634481 2.724515 4.674927 1.106219 2.203504 2.198088 3.137354 2.725624 3.473622 3.884835 2.143557 2.580808 3.986461 4.861309 0.000000 4.046991 2.634855 4.938603 2.222559 1.106471 3.176003 2.221117 3.370162 3.137668 2.604285 2.578403 2.139862 4.972224 6.354309 3.009432 0.000000 2.890449 5.087010 4.974273 2.259147 3.467143 1.099308 3.336299 2.288649 2.249023 3.317573 3.038513 4.511586 4.096404 4.612772 2.525131 4.177455 0.000000 5.800131 4.193890 7.248133 3.457446 2.274508 3.338222 1.101778 2.291041 3.317767 2.248910 4.645242 2.786341 6.987420 8.133855 3.998095 2.762281 4.355633 0.000000 4.705285 4.076389 6.789640 2.628879 2.697576 2.243461 2.251480 1.106179 3.388327 3.391482 4.143661 2.977357 6.088050 6.848465 2.498759 3.778237 2.723535 2.737906 0.000000 5.261125 5.462974 7.171008 3.418898 3.446400 2.234485 2.231671 1.102827 2.676914 2.672797 4.747071 4.247862 6.525799 7.258634 3.758302 4.289727 2.698119 2.692312 1.806539 0.000000 3.739279 5.983059 4.718365 3.283582 3.831560 2.340373 3.407507 3.396114 1.093380 2.207047 3.397864 5.332982 4.411691 5.281639 4.232428 3.911907 2.680044 4.347976 4.390243 3.554028 0.000000 5.442574 5.534690 6.281522 3.874046 3.229284 3.409289 2.338366 3.396202 2.210287 1.093479 4.378886 4.541094 6.267935 7.460959 4.882524 3.035250 4.349933 2.675153 4.394090 3.551339 2.696251 0.000000 2.125200 2.829495 2.827267 2.180719 2.835447 3.585549 4.225570 4.553822 4.046368 4.405732 1.104225 3.449924 2.778208 4.141723 2.490984 2.669273 4.026935 5.080913 4.717802 5.570271 4.435258 5.059012 0.000000 2.127394 4.070223 2.613886 2.196045 2.856500 2.899532 3.705394 4.114245 2.726233 3.263551 1.105151 4.107144 2.669542 4.088969 3.087625 2.533946 3.412353 4.673965 4.682898 4.924421 2.844896 3.795207 1.797810 0.000000 5.044189 2.137220 6.778663 2.852625 2.185978 3.657146 2.828792 2.969315 4.622006 4.261846 4.089678 1.111746 6.329012 7.335631 2.510997 3.076644 4.361428 2.963843 2.354309 3.910698 5.654834 5.060779 4.093927 4.761014 0.000000 5.755797 2.136719 7.007272 3.551413 2.177383 4.466801 2.882248 3.835690 4.912221 4.144507 4.456265 1.111587 6.871180 8.114753 3.673156 2.456815 5.409886 2.654109 3.653781 4.711432 5.910190 4.598875 4.288178 4.814221 1.805715 0.000000 5.344068 0.989838 6.478745 3.860231 3.287348 5.252708 4.613116 5.093111 6.072054 5.756174 4.329983 2.035472 6.308272 7.418647 3.479785 3.530608 5.911575 4.789765 4.630517 6.140887 6.945290 6.384754 3.703049 5.046142 2.424944 2.403001 0.000000 2.632736 7.071194 3.202819 4.846425 6.348261 4.817961 6.920702 6.309850 5.261537 6.519326 4.067702 7.315398 2.162533 1.103470 4.938078 6.561081 4.135834 8.019231 6.602919 6.814267 4.870850 7.275837 4.661807 4.313915 7.442631 8.327693 7.867595 0.000000 2.687792 6.530764 3.158655 4.972021 6.443274 5.428987 7.346066 6.804392 6.146332 7.245342 4.097002 7.097034 2.158601 1.104111 4.778305 6.657578 4.868130 8.399458 6.863361 7.505462 5.997040 8.058879 4.293666 4.644038 7.217394 8.147698 7.185182 1.778256 0.000000 3.334456 7.496363 2.627105 5.760591 7.132085 6.095230 7.959095 7.610785 6.395009 7.525753 4.599245 8.023019 2.150818 1.099488 5.882383 7.118439 5.618670 9.037525 7.899378 8.242266 5.966542 8.161291 4.858817 4.739825 8.322702 8.989865 8.249350 1.803975 1.800411 0.000000 1.0273785 0.4242463 0.3484442 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6786 NPrTT= 34272 LenC2= 6340 LenP2D= 21461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.73D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -653.225496880506 -653.223565717701 0.001931162805 -653.453118397013 -0.229552679312 -653.406197285590 0.046921111422 -653.532022427029 -0.125825141439 -653.546735139329 -0.014712712300 -653.547236245862 -0.000501106532 -653.547386792279 -0.000150546417 -653.547391759099 -0.000004966819 -653.547490231174 -0.000098472075 -653.547490308234 -0.000000077060 -653.547490438883 -0.000000130649 -653.547490513385 -0.000000074502 -653.547490537963 -0.000000024578 -653.547490539252 -0.000000001289 -653.547490539366 -0.000000000114 -653.547490539373 -0.000000000007 -653.547490539382 -0.000000000009 -653.547490539 18 6.514166006055e+02 -3.400761967048e+03 1.158851304863e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.18918573e+00 -5.51442978e-03 9.45819237e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011446174 -0.012642123 0.022589556 0.029729401 0.016378980 -0.007673358 -0.000202711 0.018385072 -0.040280429 0.005480588 -0.001116016 -0.004189811 0.003408089 0.006449918 0.007952470 0.004971928 -0.014607179 0.013956136 -0.016080680 -0.005361046 -0.004898397 -0.008161931 0.003146988 0.016224526 0.017467108 -0.007205292 0.000042756 -0.011147529 0.000692408 -0.015455214 -0.031993714 0.016514514 -0.014475463 -0.011777475 -0.015341225 -0.004272680 0.016482983 -0.015336175 0.029418555 0.007691299 -0.000569821 -0.000869603 -0.000069390 0.004326975 0.002579051 -0.000644076 0.002167109 -0.004355088 0.007550126 0.001171192 0.003222353 -0.006268863 0.005702516 -0.003038961 -0.001161394 0.005290872 0.006294555 -0.001069575 -0.002614758 -0.000677006 0.008212613 -0.006337504 -0.002628344 -0.004693797 -0.001196082 -0.009754530 0.000152661 0.006329572 -0.003797124 -0.001500613 -0.002834885 -0.006601248 -0.005455530 -0.009265705 0.010377738 -0.012815814 -0.003576367 -0.005492908 -0.000313778 0.016964833 0.003886257 -0.001739259 -0.005528997 0.005982264 -0.001160770 -0.000602941 0.008144777 0.003663928 0.000615166 -0.002210830 0.040280429 0.010944876 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -653.563061281578 -653.563121940247 -0.000060658669 -653.563278611064 -0.000156670818 -653.563278287556 0.000000323508 -653.563278892179 -0.000000604623 -653.563279027802 -0.000000135624 -653.563279073406 -0.000000045604 -653.563279075900 -0.000000002494 -653.563279076051 -0.000000000151 -653.563279076077 -0.000000000025 -653.563279076 10 6.503807375216e+02 -3.375984351767e+03 1.147236230927e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 939524096 MDV= 828729790 LenX= 828729790 LenY= 828699765 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= 14878 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 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 -18.792490 -18.762926 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13242 0.85928 0.95213 0.89323 0.98741 1.23677 1.18878 0.16017 0.45239 0.40178 1.13237 0.85949 0.94426 0.91983 1.12753 0.98342 1.32152 0.43120 0.21976 0.51611 1.13254 0.85917 0.97671 0.85770 1.29938 1.02389 1.05134 0.44480 0.37374 0.23295 1.17435 0.81404 0.72443 0.58655 0.85685 0.86057 0.89324 0.00322 0.04841 0.15114 1.17437 0.81403 0.72448 0.58559 0.84474 0.85189 0.90786 0.05421 0.01420 0.15836 1.17438 0.81409 0.72583 0.61446 0.87149 0.85426 0.87937 0.09909 0.04809 0.13668 1.17438 0.81409 0.72471 0.62859 0.90519 0.84858 0.84832 0.23439 0.05541 0.02749 1.17438 0.81410 0.72872 0.64667 0.84507 0.91622 0.87303 0.09957 0.31851 0.12467 1.17448 0.81409 0.75373 0.53139 0.88710 0.82076 0.86474 0.12322 0.19909 0.07330 1.17448 0.81407 0.75438 0.52054 0.87271 0.79816 0.90051 0.08093 0.14398 0.16994 1.17443 0.81405 0.74709 0.66693 0.75720 0.95638 0.86698 0.03819 0.22106 0.12410 1.17444 0.81415 0.74447 0.62964 0.82763 0.79984 0.94535 0.12785 0.10088 0.24649 1.17468 0.81407 0.81318 0.21749 0.82546 0.73725 0.86219 0.05825 0.14673 0.06015 1.17417 0.81432 0.72696 0.71377 0.90300 0.92784 0.91251 0.18334 0.20654 0.19303 0.51605 0.22467 0.51652 0.23129 0.51789 0.22392 0.51815 0.24377 0.51672 0.27087 0.51408 0.23341 0.51375 0.24199 0.51366 0.24511 0.51126 0.21976 0.51176 0.24771 0.51641 0.28397 0.51605 0.28288 0.48979 0.16366 0.50402 0.25275 0.50339 0.25027 0.50579 0.25062 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 O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.264369 -0.455479 -0.252216 -0.112799 -0.129719 -0.217736 -0.261139 -0.540921 -0.241876 -0.229718 -0.366421 -0.410731 0.290545 -0.755490 0.259277 0.252191 0.258191 0.238085 0.212415 0.252513 0.244265 0.241234 0.268977 0.240529 0.199620 0.201077 0.346547 0.243229 0.246335 0.243583 0.00000 -1.19416233e+00 1.44430038e-01 9.36198975e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0353 0.3671 2.3796 3.8743 -78.5519 -78.2287 -85.2520 -10.2757 8.3657 4.1145 2.1256 2.4488 -4.5744 -10.2757 8.3657 4.1145 -2.2577 40.4010 -2.9493 -11.3837 6.4973 35.4556 -14.7523 -2.6768 8.2253 -2.2209 -2742.6658 -865.4569 -406.2309 -63.9422 145.7570 -87.1600 35.3152 20.1574 2.4318 -602.3192 -578.2998 -230.3075 19.8512 -19.6833 8.2754 0 -653.5632791 9.899E-9 3.116E-5 1.5803301,1.8206585,-3.4009886,-7.6397124,6.2196828,3.0590323 C01 [X(C11H16O3)] -1.1941623 0.14443 0.936199 @ -0.000089358 -0.000020022 -0.000059518 0.000005244 -0.000033434 0.000055884 0.000011932 0.000031268 -0.000070708 0.000017949 0.000006955 0.000005551 -0.000004300 -0.000028824 -0.000045198 -0.000040107 -0.000017901 0.000011661 0.000005900 -0.000021470 -0.000004504 -0.000005072 0.000000566 0.000030659 -0.000041730 0.000016421 -0.000018592 0.000045313 -0.000016569 0.000037020 0.000065254 -0.000003960 0.000061574 0.000005897 0.000035705 -0.000029672 0.000046204 -0.000029852 0.000137424 0.000007064 0.000002221 -0.000080488 0.000001751 0.000006713 -0.000007158 -0.000006604 0.000003289 -0.000008891 0.000001524 0.000019366 0.000005129 0.000005895 0.000000540 -0.000000190 0.000010402 0.000010012 -0.000028716 0.000007854 0.000008129 -0.000012349 0.000003559 0.000001262 0.000031602 -0.000008040 0.000007335 0.000013173 -0.000005315 -0.000015242 -0.000017140 -0.000000670 -0.000007865 0.000005862 0.000010323 0.000005702 -0.000015719 0.000001478 0.000001587 0.000003206 -0.000015627 0.000010138 -0.000073819 -0.000015977 0.000018075 0.000038144 -0.000000711 0.000013177 0.000012840 -0.000020033 -0.000003325 0.000022933 180.11589999999995 AuxInfo=1/0/N:14,10,9,8,12,11,13,7,6,5,4,2,3,1/CRV:2.3,3.3,7.3,13.1/rA:30OOO1CCCCCC3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s6;s7s9;s1s4;s2s5;s1s3;s13;s4;s5;s6;s7;s8;s8;s9;s10;s11;s11;s12;s12;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000125465 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H16O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:14,10,9,8,12,11,13,7,6,5,4,2,3,1/CRV:2.3,3.3,7.3,13.1/rA:30OOO1CCCCCC3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s6;s7s9;s1s4;s2s5;s1s3;s13;s4;s5;s6;s7;s8;s8;s9;s10;s11;s11;s12;s12;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25555.inp" -scrdir="/scratch/" chk=000125465-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 000125465 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000470 0.000091 0.136547 0.031596 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.259452e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 924.8040909095 172 400 172 53 53 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 30 30 30 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 0 180.11589999999995 AuxInfo=1/0/N:14,10,9,8,12,11,13,7,6,5,4,2,3,1/CRV:2.3,3.3,7.3,13.1/rA:30OOO1CCCCCC3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s6;s7s9;s1s4;s2s5;s1s3;s13;s4;s5;s6;s7;s8;s8;s9;s10;s11;s11;s12;s12;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.491522 0.000000 2.331934 5.647821 0.000000 2.432406 2.945529 4.244977 0.000000 3.859213 2.411671 5.249546 1.574597 0.000000 3.046255 4.388008 4.959112 1.583834 2.472491 0.000000 4.742665 3.859032 6.253900 2.465643 1.586568 2.278916 0.000000 4.456427 4.384451 6.385233 2.397244 2.434410 1.561629 1.562764 0.000000 3.670093 5.140764 4.988968 2.519818 2.880718 1.533964 2.337669 2.375050 0.000000 4.627974 4.884026 5.799642 2.917101 2.482609 2.338743 1.534972 2.374853 1.365842 0.000000 1.498800 3.384284 2.762509 1.523627 2.568075 2.633778 3.657697 3.814446 3.056016 3.637385 0.000000 4.765404 1.475899 6.197960 2.592735 1.531570 3.658429 2.603541 3.239632 4.348175 3.869627 3.572103 0.000000 1.396355 5.482376 1.252382 3.727195 5.013717 4.298130 5.934598 5.770750 4.619105 5.604421 2.459039 5.937972 0.000000 2.392575 6.659508 2.472057 4.807016 6.248462 5.126024 7.052617 6.611906 5.589099 6.733184 3.786902 7.111406 1.515501 0.000000 2.634481 2.724515 4.674927 1.106219 2.203505 2.198088 3.137355 2.725623 3.473622 3.884836 2.143557 2.580808 3.986462 4.861309 0.000000 4.046991 2.634854 4.938603 2.222559 1.106471 3.176002 2.221117 3.370162 3.137667 2.604285 2.578403 2.139862 4.972225 6.354309 3.009432 0.000000 2.890449 5.087010 4.974273 2.259147 3.467143 1.099308 3.336299 2.288649 2.249023 3.317573 3.038513 4.511586 4.096403 4.612771 2.525131 4.177454 0.000000 5.800131 4.193889 7.248132 3.457446 2.274508 3.338222 1.101778 2.291041 3.317767 2.248909 4.645241 2.786341 6.987420 8.133855 3.998095 2.762280 4.355633 0.000000 4.705284 4.076388 6.789639 2.628879 2.697576 2.243461 2.251480 1.106179 3.388327 3.391482 4.143660 2.977356 6.088050 6.848464 2.498759 3.778236 2.723536 2.737906 0.000000 5.261125 5.462974 7.171008 3.418898 3.446401 2.234486 2.231671 1.102828 2.676914 2.672797 4.747071 4.247861 6.525799 7.258634 3.758302 4.289727 2.698120 2.692313 1.806539 0.000000 3.739278 5.983059 4.718365 3.283582 3.831560 2.340373 3.407507 3.396114 1.093380 2.207048 3.397864 5.332982 4.411691 5.281639 4.232428 3.911907 2.680043 4.347976 4.390243 3.554028 0.000000 5.442574 5.534689 6.281522 3.874047 3.229284 3.409289 2.338366 3.396202 2.210288 1.093479 4.378886 4.541094 6.267935 7.460959 4.882524 3.035250 4.349933 2.675154 4.394090 3.551340 2.696251 0.000000 2.125201 2.829495 2.827267 2.180719 2.835447 3.585548 4.225571 4.553822 4.046367 4.405732 1.104225 3.449924 2.778209 4.141722 2.490985 2.669274 4.026935 5.080912 4.717802 5.570271 4.435258 5.059011 0.000000 2.127394 4.070223 2.613887 2.196046 2.856500 2.899532 3.705395 4.114245 2.726233 3.263551 1.105152 4.107144 2.669543 4.088970 3.087626 2.533946 3.412353 4.673964 4.682897 4.924421 2.844896 3.795206 1.797810 0.000000 5.044189 2.137220 6.778663 2.852625 2.185979 3.657146 2.828793 2.969315 4.622006 4.261846 4.089678 1.111745 6.329012 7.335631 2.510997 3.076644 4.361428 2.963842 2.354308 3.910698 5.654834 5.060779 4.093928 4.761015 0.000000 5.755797 2.136719 7.007272 3.551414 2.177383 4.466801 2.882248 3.835691 4.912221 4.144507 4.456265 1.111587 6.871181 8.114753 3.673156 2.456815 5.409886 2.654109 3.653781 4.711433 5.910191 4.598876 4.288179 4.814221 1.805715 0.000000 5.344068 0.989838 6.478745 3.860231 3.287348 5.252707 4.613116 5.093111 6.072053 5.756174 4.329982 2.035472 6.308272 7.418646 3.479785 3.530607 5.911574 4.789764 4.630517 6.140887 6.945289 6.384753 3.703049 5.046142 2.424944 2.403001 0.000000 2.632736 7.071194 3.202819 4.846425 6.348261 4.817960 6.920703 6.309850 5.261537 6.519327 4.067703 7.315399 2.162533 1.103471 4.938079 6.561081 4.135833 8.019231 6.602919 6.814267 4.870850 7.275837 4.661807 4.313916 7.442631 8.327694 7.867596 0.000000 2.687792 6.530764 3.158655 4.972022 6.443274 5.428988 7.346067 6.804393 6.146333 7.245343 4.097003 7.097034 2.158601 1.104111 4.778306 6.657579 4.868130 8.399458 6.863362 7.505463 5.997040 8.058880 4.293666 4.644039 7.217394 8.147699 7.185182 1.778257 0.000000 3.334457 7.496363 2.627105 5.760592 7.132085 6.095230 7.959095 7.610785 6.395009 7.525754 4.599246 8.023020 2.150818 1.099489 5.882384 7.118439 5.618670 9.037525 7.899378 8.242266 5.966543 8.161291 4.858817 4.739826 8.322703 8.989865 8.249350 1.803976 1.800412 0.000000 C11H16O3 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 0 180.11589999999995 AuxInfo=1/0/N:14,10,9,8,12,11,13,7,6,5,4,2,3,1/CRV:2.3,3.3,7.3,13.1/rA:30OOO1CCCCCC3C3CCC3CHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s6;s7s9;s1s4;s2s5;s1s3;s13;s4;s5;s6;s7;s8;s8;s9;s10;s11;s11;s12;s12;s2;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0273787 0.4242463 0.3484442 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= 6786 NPrTT= 34272 LenC2= 6340 LenP2D= 21461. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.73D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 170 170 170 170 170 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -653.259051560889 -653.222086047043 0.036965513846 -653.449554737813 -0.227468690770 -653.235287430072 0.214267307741 -653.534420109377 -0.299132679304 -653.561737378029 -0.027317268652 -653.563022317747 -0.001284939719 -653.563152859388 -0.000130541641 -653.563164758431 -0.000011899043 -653.563170312855 -0.000005554424 -653.563311865619 -0.000141552764 -653.563312154403 -0.000000288784 -653.563312144346 0.000000010057 -653.563312201204 -0.000000056858 -653.563312210483 -0.000000009279 -653.563312210869 -0.000000000386 -653.563312210936 -0.000000000067 -653.563312210925 0.000000000011 -653.563312211 18 6.503805743120e+02 -3.375984230263e+03 1.147236252830e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 939524096 MDV= 828729502 LenX= 828729502 LenY= 828699477 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= 14878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282463. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.78D-15 1.08D-09 XBig12= 1.52D+02 5.93D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.78D-15 1.08D-09 XBig12= 5.73D+01 3.02D+00. 90 vectors produced by pass 2 Test12= 6.78D-15 1.08D-09 XBig12= 1.44D-01 4.30D-02. 90 vectors produced by pass 3 Test12= 6.78D-15 1.08D-09 XBig12= 3.10D-05 8.77D-04. 48 vectors produced by pass 4 Test12= 6.78D-15 1.08D-09 XBig12= 3.14D-09 4.93D-06. 3 vectors produced by pass 5 Test12= 6.78D-15 1.08D-09 XBig12= 3.01D-13 6.93D-08. 1 vectors produced by pass 6 Test12= 6.78D-15 1.08D-09 XBig12= 2.39D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 412 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.415 4.229 114.332 2.464 -0.319 105.716 219.172 9.449 177.417 4.671 5.912 202.999 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1529.100S 2017-07-18T04:15:16.000+02:00 -18.79248 -18.76292 -18.74943 -10.01980 -9.94780 -9.93731 -9.91072 -9.90677 -9.90331 -9.90253 -9.90156 -9.89738 -9.89584 -9.89494 -0.99411 -0.92717 -0.91726 -0.80596 -0.70782 -0.68876 -0.66425 -0.63862 -0.61271 -0.57619 -0.51204 -0.50735 -0.48743 -0.46821 -0.45993 -0.45238 -0.43084 -0.42496 -0.41767 -0.39901 -0.38972 -0.38225 -0.36440 -0.35554 -0.34706 -0.33682 -0.32027 -0.31155 -0.30999 -0.29977 -0.29432 -0.29067 -0.28446 -0.27789 -0.26456 -0.24386 -0.22233 -0.21576 -0.20782 -0.03501 -0.02514 0.03019 0.06082 0.08481 0.09432 0.10550 0.10996 0.11215 0.11663 0.12026 0.13116 0.13832 0.14301 0.14520 0.14824 0.15859 0.16992 0.17344 0.17725 0.18034 0.18626 0.19871 0.20343 0.20443 0.21549 0.22134 0.22742 0.22811 0.25142 0.25357 0.26711 0.27527 0.28733 0.29225 0.29651 0.30009 0.31233 0.32376 0.32705 0.36135 0.36254 0.36722 0.37642 0.37944 0.38845 0.39205 0.41215 0.42879 0.44062 0.44957 0.46782 0.48003 0.48469 0.49402 0.50007 0.52128 0.53047 0.53278 0.55484 0.56330 0.58019 0.61997 0.64233 0.64733 0.65794 0.66367 0.68494 0.71215 0.72135 0.76434 0.79191 0.85828 0.86396 0.87407 0.88895 0.91115 0.92256 0.93925 0.95235 0.95500 0.99559 1.02147 1.04130 1.05967 1.07464 1.08896 1.09932 1.12197 1.13521 1.14697 1.16347 1.17983 1.19609 1.21307 1.23862 1.26855 1.32906 1.33420 1.36155 1.43560 1.50486 1.63902 1.68204 1.73531 22.37874 22.42594 22.52894 22.53752 22.59527 22.61368 22.62822 22.66408 22.67749 22.68744 22.70812 41.48375 41.51376 41.53102 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 O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.264393 -0.455475 -0.252246 -0.112740 -0.129712 -0.217961 -0.261323 -0.540802 -0.241811 -0.229637 -0.366415 -0.410756 0.290640 -0.755519 0.259300 0.252210 0.258226 0.238115 0.212414 0.252501 0.244261 0.241224 0.268972 0.240519 0.199632 0.201077 0.346541 0.243235 0.246335 0.243587 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O C C C C C C C C C C C -0.264393 -0.108933 -0.252246 0.146560 0.122499 0.040264 -0.023209 -0.075887 0.002450 0.011588 0.143077 -0.010047 0.290640 -0.022362 0.00000 1.19953052e+00 1.09500449e-01 -9.34100502e-01 1.41415029e+02 4.22930784e+00 1.14332188e+02 2.46449428e+00 -3.18899244e-01 1.05715642e+02 -21.6765 -6.2431 -0.0010 -0.0004 -0.0004 11.6806 18.1997 20.8657 46.2077 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.5014 20.1090 45.6211 81.7432 94.8154 110.5516 162.9679 178.2511 227.5865 256.5126 275.4161 281.9695 356.0784 423.3457 441.7810 469.7781 486.6867 545.4575 565.2292 623.1275 652.0632 723.7872 755.4632 787.1237 800.4850 841.3691 888.4225 905.0250 911.6618 925.2562 929.6028 944.2290 959.7187 966.6572 990.0035 1000.8291 1002.3526 1025.7095 1040.3769 1054.9701 1074.6353 1086.7329 1105.8073 1131.7551 1162.8221 1180.6367 1194.7899 1196.7996 1208.1971 1218.7499 1233.8422 1256.9691 1260.1098 1276.7068 1284.4692 1309.5037 1332.8244 1350.3955 1369.6664 1380.1350 1404.9409 1453.4049 1455.4463 1471.5547 1473.2919 1480.9778 1580.4100 1647.0467 2932.1046 2981.2346 3005.7848 3006.2874 3010.9226 3012.9349 3022.8159 3066.6305 3083.1259 3086.5107 3095.0192 3097.3061 3140.8184 3153.7565 3186.8860 3569.6564 1.0737 8.4173 3.5535 3.6458 4.5403 4.2729 4.1347 3.0951 3.8607 1.7814 3.3719 1.3904 4.0497 3.1903 2.8103 3.0764 2.0486 3.2408 2.9901 3.7770 3.5950 1.5728 3.7412 4.0435 3.0414 4.4234 2.2591 2.1618 2.4526 1.6810 3.1886 2.6311 4.2550 1.8641 1.5680 1.9970 2.1427 1.6173 1.6692 1.7846 2.1068 1.2517 1.3285 1.6441 1.4365 1.7241 1.1388 1.2195 3.4252 1.4668 1.3178 1.3679 1.4443 1.5153 1.3616 1.4742 1.5643 1.3339 1.5214 1.2997 1.4350 1.0640 1.0479 1.0910 1.0788 1.0954 5.7344 9.1822 1.0543 1.1031 1.0642 1.0368 1.0613 1.0842 1.0830 1.0894 1.1069 1.1037 1.0974 1.0914 1.1010 1.0873 1.1095 1.0666 0.0003 0.0020 0.0044 0.0144 0.0240 0.0308 0.0647 0.0579 0.1178 0.0691 0.1507 0.0651 0.3025 0.3369 0.3232 0.4000 0.2859 0.5681 0.5628 0.8641 0.9006 0.4855 1.2580 1.4760 1.1482 1.8449 1.0506 1.0432 1.2010 0.8479 1.6235 1.3821 2.3091 1.0263 0.9055 1.1785 1.2684 1.0025 1.0645 1.1702 1.4335 0.8709 0.9571 1.2407 1.1444 1.4159 0.9578 1.0292 2.9459 1.2836 1.1820 1.2733 1.3512 1.4552 1.3236 1.4894 1.6373 1.4332 1.6816 1.4586 1.6689 1.3242 1.3079 1.3919 1.3797 1.4155 8.4387 14.6761 5.3406 5.7766 5.6647 5.5208 5.6689 5.7987 5.8304 6.0360 6.1995 6.1952 6.1934 6.1690 6.3991 6.3715 6.6392 8.0074 1.3250 0.6120 1.4624 1.8060 1.5359 2.7370 5.0563 7.3041 17.4813 53.8362 13.6023 80.1951 3.8328 4.7358 1.3441 6.1439 1.2823 14.4114 2.6569 5.9889 2.9273 74.8261 0.4943 3.9687 20.6546 4.4430 11.2150 3.7467 11.3363 1.1937 36.7256 12.4055 37.3705 5.7648 2.0707 43.9852 86.1388 8.7370 10.6155 11.1341 5.8555 8.8693 10.1646 6.5952 6.1259 0.9746 1.6539 35.8434 374.4255 7.6140 14.2822 2.3244 3.5409 4.7049 7.5670 8.2774 6.9420 1.1210 3.6143 50.1943 2.0234 27.5199 17.6642 7.7717 10.9211 9.7624 2.1906 205.4905 68.2569 35.0676 35.8960 4.3096 4.3717 8.0693 67.6949 57.0714 4.2425 49.8196 9.5894 23.0460 12.6064 6.8608 18.2968 2.2953 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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