Gaussian 09 GINC-KIMIK2075 CBGUSER 000222540 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:13,11,9,7,8,5,6,10,12,4,3,14,1,2/E:(4,5)(6,7)/CRV:12.3,14.1/rA:36OO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s7s8;s4;s4;s10;s11;s1s2s12;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16528.inp" -scrdir="/scratch/" chk=000222540.chk nprocshared=4 mem=3GB #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 000222540 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 16 16 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 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 36 14 4 5 6 15 10 11 16 7 17 18 8 19 20 9 21 22 9 23 24 25 26 12 27 28 13 29 30 14 31 32 33 34 35 1.3821 0.9926 1.2077 1.5535 1.5453 1.5434 1.116 1.543 1.5454 1.1197 1.534 1.1063 1.1082 1.5354 1.1056 1.1063 1.5349 1.1059 1.1068 1.5347 1.1068 1.106 1.1055 1.1068 1.532 1.1081 1.1124 1.5259 1.1081 1.111 1.4962 1.1126 1.1161 1.0973 1.0959 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 4 4 4 5 5 6 3 3 3 10 10 11 3 3 3 7 7 17 3 3 3 8 8 19 5 5 5 9 9 21 6 6 6 9 9 23 7 7 7 8 8 25 4 4 4 12 12 27 4 4 4 13 13 29 10 10 10 14 14 31 11 11 11 33 33 34 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 36 5 6 15 6 15 15 10 11 16 11 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 33 34 35 34 35 35 2 12 12 112.8283 110.634 111.7724 108.6416 108.9534 108.3034 108.4484 112.7547 110.7558 107.6914 110.601 106.75 108.0545 111.2337 109.8517 109.9986 109.7594 109.8884 105.9739 111.1671 110.5272 109.8071 109.3671 109.7541 106.0892 111.1607 109.8522 109.894 109.9501 109.7934 106.0632 111.468 109.7988 109.7528 109.7309 109.9019 106.0432 111.0219 110.0561 109.739 110.0346 109.7436 106.1273 113.574 109.8308 108.9017 109.7257 109.2843 105.1797 112.6453 109.8564 109.5764 109.8413 109.2037 105.4645 111.2832 111.0902 110.1433 110.3363 108.8313 104.949 111.7387 111.1592 111.7302 107.2753 107.3109 107.3808 119.1276 109.4689 131.3994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D104 D105 D106 D107 36 36 5 5 5 6 6 6 15 15 15 4 4 4 6 6 6 15 15 15 4 4 4 5 5 5 15 15 15 3 3 3 11 11 11 16 16 16 3 3 3 10 10 10 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 10 10 31 31 32 32 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 2 12 10 11 16 10 11 16 10 11 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 9 21 22 9 21 22 9 21 22 9 23 24 9 23 24 9 23 24 8 25 26 8 25 26 8 25 26 7 25 26 7 25 26 7 25 26 14 31 32 14 31 32 14 31 32 33 34 35 33 34 35 33 34 35 1 2 1 2 1 2 0.3566 -178.9955 -174.0848 61.3743 -56.5801 -52.4755 -177.0164 65.0292 67.1524 -57.3885 -175.3429 -178.797 59.4747 -56.8053 57.9469 -63.7814 179.9386 -59.8293 178.4424 62.1624 179.8657 58.2173 -58.4871 -57.5605 -179.209 64.0867 60.1241 -61.5244 -178.2287 -59.5548 63.7315 178.4211 65.0708 -171.6429 -56.9533 -177.6133 -54.327 60.3626 -164.3668 72.8354 -42.5888 69.8763 -52.9215 -168.3457 -46.6341 -169.4319 75.1439 -57.2064 -179.1272 64.545 64.5756 -57.3453 -173.673 -179.262 58.8172 -57.5106 56.7065 -65.1058 178.7035 179.0291 57.2169 -58.9738 -64.9717 173.2161 57.0254 54.7745 176.8482 -66.7179 176.6384 -61.2879 55.1459 -67.0354 55.0383 171.4721 -54.6081 -176.6944 66.8816 67.2434 -54.8428 -171.2668 -176.519 61.3947 -55.0292 -169.1747 67.4597 -48.3865 67.4815 -55.8841 -171.7304 -47.3632 -170.7289 73.4249 -60.3806 179.8082 59.8686 62.4257 -57.3855 -177.3251 177.6305 57.8193 -62.1203 -156.4991 24.2555 -32.704 148.0506 81.9454 -97.3001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7679 LenP2D= 25502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.24D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00144 0.00220 0.00358 0.00371 0.00439 0.00486 0.00565 0.00909 0.01788 0.01873 0.02002 0.03260 0.03401 0.03487 0.03571 0.03690 0.03788 0.03878 0.04132 0.04485 0.04534 0.04734 0.04770 0.04808 0.04852 0.04970 0.05177 0.05349 0.05423 0.05441 0.05525 0.05576 0.05611 0.05995 0.06627 0.07930 0.08099 0.08137 0.08294 0.08329 0.08441 0.08587 0.08663 0.09095 0.09430 0.12008 0.12135 0.12479 0.12533 0.13299 0.14390 0.15088 0.15966 0.15972 0.16035 0.16346 0.17305 0.19750 0.21225 0.21517 0.21905 0.23087 0.24723 0.25054 0.25775 0.26995 0.27707 0.27741 0.28504 0.28838 0.28932 0.28987 0.29532 0.29941 0.30855 0.31570 0.31766 0.32021 0.32134 0.32321 0.32402 0.32656 0.32721 0.32843 0.32930 0.32938 0.32943 0.32975 0.32992 0.33037 0.33048 0.33073 0.33126 0.33751 0.34085 0.34153 0.35454 0.37078 0.48478 0.48893 0.89004 RFO step: Lambda=-2.62774014D-09. 1 2 0.00022755 0.00000003 0.00000007 0.00000007 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 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 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 D104 D105 D106 D107 2.66039 1.88211 2.36281 2.96532 2.94009 2.93810 2.10578 2.94001 2.94638 2.10511 2.92403 2.10070 2.08963 2.92469 2.09068 2.10007 2.91990 2.09327 2.09800 2.91927 2.09837 2.09302 2.09273 2.09741 2.91396 2.08738 2.08834 2.92031 2.09803 2.08980 2.86335 2.09219 2.09209 2.08834 2.08947 2.09149 1.90140 1.94777 1.96576 1.88919 1.90376 1.87414 1.87969 1.98022 1.94598 1.86108 1.95126 1.84890 1.86764 1.97041 1.89140 1.93008 1.90483 1.90093 1.86298 1.96703 1.93015 1.89724 1.90007 1.90702 1.85914 1.94690 1.91597 1.90561 1.92735 1.90366 1.86226 1.94881 1.90442 1.91590 1.90219 1.92767 1.86265 1.92607 1.92816 1.90705 1.92774 1.90736 1.86632 1.99155 1.92064 1.90783 1.90302 1.89916 1.83501 2.00486 1.91204 1.89934 1.91144 1.88342 1.84584 1.97023 1.94824 1.94769 1.87685 1.87399 1.83999 1.96115 1.93152 1.93687 1.87388 1.87771 1.87932 2.12060 1.93565 2.22694 -0.00023 -3.14125 -2.97133 1.09007 -0.94274 -0.82307 -3.04487 1.20551 1.25316 -0.96863 -3.00144 3.12491 1.01282 -1.02354 0.94175 -1.17035 3.07648 -1.09057 3.08053 1.04417 -3.11453 1.03739 -0.99780 -0.94188 -3.07315 1.17484 1.08689 -1.04438 -3.07957 -1.09007 1.05545 3.06235 1.12897 -3.00870 -1.00180 -3.12580 -0.98028 1.02661 -3.12221 1.00133 -1.00904 0.92359 -1.23605 3.03676 -1.09341 3.03013 1.01976 -0.97427 -3.11644 1.13095 1.13017 -1.01200 -3.04779 -3.12525 1.01576 -1.02003 0.97804 -1.12578 3.12188 3.12617 1.02236 -1.01317 -1.13311 3.04626 1.01073 0.96131 3.09822 -1.13635 3.09696 -1.04932 0.99930 -1.14506 0.99185 3.04047 -0.96447 -3.10163 1.13301 1.14065 -0.99651 -3.04506 -3.10158 1.04444 -1.00411 -3.12279 1.04374 -1.01025 1.00532 -1.11134 3.11786 -0.98727 -3.10393 1.12527 -1.17606 3.01254 0.92715 0.98390 -1.11068 3.08711 2.98527 0.89069 -1.19470 3.13966 -0.00132 -0.98687 2.15534 0.98574 -2.15523 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00002 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 -0.00002 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 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0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00007 0.00008 0.00000 0.00011 0.00013 0.00005 0.00005 0.00006 -0.00001 -0.00026 -0.00026 -0.00026 -0.00028 -0.00029 -0.00028 -0.00025 -0.00025 -0.00025 0.00016 0.00017 0.00017 0.00017 0.00022 0.00023 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 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 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00004 0.00004 0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00005 0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00003 0.00000 -0.00003 -0.00008 0.00026 0.00022 0.00024 0.00025 0.00021 0.00023 0.00026 0.00023 0.00025 0.00004 0.00005 0.00005 0.00004 0.00005 0.00004 0.00004 0.00005 0.00005 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00014 -0.00008 -0.00013 -0.00011 -0.00005 -0.00010 -0.00013 -0.00007 -0.00012 0.00009 0.00012 0.00012 0.00004 0.00007 0.00007 0.00008 0.00010 0.00010 -0.00004 -0.00002 -0.00003 -0.00005 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00004 0.00004 0.00003 0.00004 0.00004 0.00002 0.00003 0.00003 0.00004 0.00004 0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00003 -0.00015 -0.00014 -0.00015 -0.00018 -0.00017 -0.00018 -0.00016 -0.00016 -0.00017 0.00009 0.00004 0.00009 0.00003 0.00012 0.00006 0.00002 0.00001 0.00000 -0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00004 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00001 -0.00002 0.00002 -0.00001 0.00004 -0.00003 -0.00003 -0.00002 0.00001 0.00006 0.00001 -0.00005 0.00002 -0.00002 0.00000 -0.00003 0.00009 -0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00030 0.00028 0.00030 0.00029 0.00028 0.00030 0.00030 0.00028 0.00030 0.00005 0.00007 0.00005 0.00006 0.00008 0.00006 0.00005 0.00007 0.00005 -0.00001 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00006 0.00001 0.00002 0.00007 -0.00001 0.00000 0.00005 0.00000 0.00003 0.00004 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00003 -0.00005 -0.00004 -0.00005 -0.00008 -0.00006 -0.00008 -0.00005 -0.00004 -0.00005 -0.00004 -0.00003 -0.00005 -0.00004 -0.00003 -0.00004 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00004 0.00004 0.00003 0.00003 0.00004 0.00003 0.00002 0.00002 0.00001 0.00003 0.00003 0.00002 0.00010 0.00012 0.00001 0.00010 0.00012 0.00001 0.00004 0.00006 -0.00005 -0.00041 -0.00041 -0.00041 -0.00046 -0.00046 -0.00047 -0.00041 -0.00041 -0.00041 0.00026 0.00021 0.00025 0.00020 0.00034 0.00029 2.66041 1.88212 2.36280 2.96527 2.94008 2.93811 2.10578 2.94000 2.94643 2.10510 2.92403 2.10071 2.08963 2.92470 2.09068 2.10007 2.91991 2.09327 2.09800 2.91927 2.09837 2.09302 2.09273 2.09741 2.91399 2.08738 2.08833 2.92028 2.09803 2.08980 2.86340 2.09217 2.09209 2.08835 2.08948 2.09150 1.90139 1.94776 1.96576 1.88919 1.90377 1.87415 1.87969 1.98025 1.94596 1.86108 1.95127 1.84889 1.86763 1.97037 1.89140 1.93009 1.90484 1.90094 1.86300 1.96702 1.93015 1.89722 1.90008 1.90703 1.85915 1.94689 1.91599 1.90559 1.92733 1.90367 1.86227 1.94881 1.90441 1.91591 1.90219 1.92766 1.86266 1.92609 1.92815 1.90704 1.92774 1.90736 1.86633 1.99150 1.92065 1.90781 1.90304 1.89915 1.83506 2.00483 1.91201 1.89932 1.91146 1.88348 1.84585 1.97018 1.94826 1.94767 1.87685 1.87396 1.84007 1.96113 1.93155 1.93689 1.87387 1.87771 1.87930 2.12061 1.93564 2.22694 -0.00020 -3.14127 -2.97103 1.09034 -0.94244 -0.82278 -3.04459 1.20581 1.25346 -0.96835 -3.00114 3.12497 1.01289 -1.02349 0.94181 -1.17026 3.07654 -1.09052 3.08060 1.04421 -3.11453 1.03737 -0.99782 -0.94191 -3.07319 1.17480 1.08688 -1.04440 -3.07959 -1.09006 1.05547 3.06241 1.12898 -3.00868 -1.00174 -3.12582 -0.98029 1.02666 -3.12221 1.00136 -1.00900 0.92356 -1.23605 3.03677 -1.09342 3.03015 1.01979 -0.97432 -3.11648 1.13090 1.13009 -1.01206 -3.04787 -3.12531 1.01572 -1.02008 0.97799 -1.12581 3.12183 3.12614 1.02233 -1.01321 -1.13313 3.04625 1.01071 0.96132 3.09824 -1.13634 3.09698 -1.04930 0.99931 -1.14502 0.99189 3.04050 -0.96443 -3.10159 1.13304 1.14067 -0.99648 -3.04505 -3.10156 1.04448 -1.00409 -3.12268 1.04386 -1.01023 1.00542 -1.11122 3.11787 -0.98722 -3.10387 1.12523 -1.17647 3.01214 0.92674 0.98344 -1.11114 3.08664 2.98487 0.89028 -1.19512 3.13992 -0.00111 -0.98662 2.15554 0.98608 -2.15494 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.000913 0.000228 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.154209e-09 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 36 14 4 5 6 15 10 11 16 7 17 18 8 19 20 9 21 22 9 23 24 25 26 12 27 28 13 29 30 14 31 32 33 34 35 1.4078 0.996 1.2503 1.5692 1.5558 1.5548 1.1143 1.5558 1.5592 1.114 1.5473 1.1116 1.1058 1.5477 1.1063 1.1113 1.5451 1.1077 1.1102 1.5448 1.1104 1.1076 1.1074 1.1099 1.542 1.1046 1.1051 1.5454 1.1102 1.1059 1.5152 1.1071 1.1071 1.1051 1.1057 1.1068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 4 4 4 5 5 6 3 3 3 10 10 11 3 3 3 7 7 17 3 3 3 8 8 19 5 5 5 9 9 21 6 6 6 9 9 23 7 7 7 8 8 25 4 4 4 12 12 27 4 4 4 13 13 29 10 10 10 14 14 31 11 11 11 33 33 34 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 36 5 6 15 6 15 15 10 11 16 11 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 9 23 24 23 24 24 8 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 33 34 35 34 35 35 2 12 12 108.9423 111.5991 112.6299 108.2427 109.0775 107.3804 107.698 113.4581 111.4966 106.6318 111.7991 105.9344 107.0081 112.8963 108.3693 110.5852 109.1387 108.9152 106.741 112.7022 110.5893 108.7037 108.8659 109.2643 106.5208 111.5491 109.7771 109.1833 110.4289 109.0715 106.6996 111.6588 109.1152 109.773 108.9872 110.4473 106.7217 110.3558 110.4756 109.266 110.4513 109.2838 106.9325 114.1073 110.0443 109.3103 109.0349 108.8137 105.1386 114.8702 109.5517 108.8239 109.5176 107.912 105.7588 112.8858 111.6262 111.5943 107.5353 107.3719 105.4235 112.3657 110.668 110.9745 107.3654 107.5849 107.6773 121.5013 110.9046 127.594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 36 36 5 5 5 6 6 6 15 15 15 4 4 4 6 6 6 15 15 15 4 4 4 5 5 5 15 15 15 3 3 3 11 11 11 16 16 16 3 3 3 10 10 10 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 10 10 31 31 32 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 14 14 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 2 12 10 11 16 10 11 16 10 11 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 9 21 22 9 21 22 9 21 22 9 23 24 9 23 24 9 23 24 8 25 26 8 25 26 8 25 26 7 25 26 7 25 26 7 25 26 14 31 32 14 31 32 14 31 32 33 34 35 33 34 35 33 34 35 1 2 1 2 1 -0.0132 -179.9804 -170.2445 62.4561 -54.0152 -47.1585 -174.458 69.0707 71.801 -55.4984 -171.9697 179.0442 58.0303 -58.6446 53.9581 -67.0559 176.2693 -62.4848 176.5012 59.8263 -178.4491 59.4381 -57.1699 -53.966 -176.0787 67.3132 62.2741 -59.8386 -176.4466 -62.4563 60.4731 175.4597 64.685 -172.3855 -57.3989 -179.0954 -56.166 58.8207 -178.8893 57.3722 -57.8136 52.918 -70.8205 173.9937 -62.6476 173.6139 58.4281 -55.8215 -178.559 64.7989 64.7542 -57.9833 -174.6254 -179.0639 58.1985 -58.4436 56.0373 -64.5023 178.8704 179.1166 58.577 -58.0503 -64.9225 174.5378 57.9106 55.0788 177.5148 -65.1082 177.4426 -60.1214 57.2556 -65.607 56.829 174.206 -55.2598 -177.7101 64.9164 65.3546 -57.0957 -174.4691 -177.7075 59.8422 -57.5312 -178.9225 59.8019 -57.8829 57.6007 -63.6749 178.6403 -56.5662 -177.8418 64.4733 -67.3833 172.6061 53.1219 56.3733 -63.6373 176.8784 171.0435 51.0329 -68.4514 179.8891 -0.0757 -56.5436 123.4917 56.4789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:13,11,9,7,8,5,6,10,12,4,3,14,1,2/E:(4,5)(6,7)/CRV:12.3,14.1/rA:36OO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s7s8;s4;s4;s10;s11;s1s2s12;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.234735 0.000000 5.232640 5.330083 0.000000 4.911378 4.421973 1.553457 0.000000 6.724047 6.779267 1.545256 2.548116 0.000000 5.352238 5.503776 1.543438 2.564004 2.513826 0.000000 7.412135 7.826239 2.541225 3.915050 1.533963 2.954822 0.000000 6.190752 6.747353 2.539896 3.925948 2.949539 1.535400 2.530071 0.000000 7.480372 7.940094 2.983361 4.426031 2.531559 2.537238 1.534892 1.534709 0.000000 3.669166 2.937432 2.578395 1.542953 3.933335 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13232 0.85943 0.95103 0.87546 1.11501 1.14111 1.20854 0.33246 0.37014 0.43941 1.13245 0.85923 0.97476 0.82763 1.15541 1.16144 1.09572 0.29409 0.39827 0.30525 1.17432 0.81407 0.72015 0.57657 0.86690 0.86496 0.88561 0.00814 -0.01148 0.08676 1.17434 0.81402 0.71833 0.61977 0.86340 0.86489 0.88334 0.01636 -0.00025 0.08151 1.17427 0.81416 0.72058 0.64002 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0.29554 0.51565 0.28111 0.50555 0.23083 0.50332 0.24867 0.51557 0.26048 0.51513 0.26598 0.51476 0.26851 0.47392 0.15274 1.4137 -0.2126 -0.9208 1.7005 -92.1344 -85.7159 -89.0505 4.0656 6.4537 -0.2693 -3.1674 3.2510 -0.0836 4.0656 6.4537 -0.2693 -14.1632 -24.5525 7.2354 -22.3531 -34.1153 -30.4374 1.2652 -2.3429 1.3966 -2.4676 -3446.4451 -1394.7841 -347.9707 206.5237 180.4604 82.1047 -36.2478 5.6289 -33.0457 -715.9434 -651.3420 -291.3187 28.0540 13.0646 2.6551 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 0 176.12719999999996 AuxInfo=1/0/N:13,11,9,7,8,5,6,10,12,4,3,14,1,2/E:(4,5)(6,7)/CRV:12.3,14.1/rA:36OO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s7s8;s4;s4;s10;s11;s1s2s12;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320526 0.000000 5.415602 5.244257 0.000000 5.007719 4.457108 1.569179 0.000000 6.914810 6.748684 1.555828 2.584630 0.000000 5.551153 5.142824 1.554774 2.599449 2.533611 0.000000 7.688110 7.748501 2.586131 3.975176 1.547328 2.972174 0.000000 6.485010 6.395289 2.582638 3.983151 2.968065 1.547681 2.536635 0.000000 7.779935 7.671705 3.033920 4.483127 2.556954 2.558632 1.545147 1.544811 0.000000 3.786064 2.909622 2.612750 1.555787 3.977847 3.012795 5.191157 4.492039 5.399208 0.000000 5.386732 5.183141 2.585806 1.559159 3.101284 3.976063 4.530034 5.167442 5.442020 2.579350 0.000000 2.408344 2.484118 3.174427 2.599612 4.655647 3.592518 5.643841 4.801084 5.886422 1.542000 3.158696 0.000000 5.663562 5.175769 3.992732 2.616443 4.522026 5.213221 6.010165 6.545453 6.872702 3.062104 1.545359 3.709194 0.000000 1.407817 1.250345 4.572229 3.947672 6.094632 4.667032 7.027019 5.828589 7.083308 2.547733 4.530851 1.515221 4.749129 0.000000 4.937093 5.249927 1.114330 2.190620 2.167509 2.170814 2.822363 2.821255 3.399200 2.941354 2.771679 2.932206 4.236991 4.358407 0.000000 5.886115 4.961315 2.168848 1.113975 2.733613 2.878520 4.182773 4.278103 4.589461 2.147794 2.165181 3.514365 2.855505 4.694171 3.082197 0.000000 7.507403 7.007453 2.178633 2.789427 1.111644 2.809348 2.181250 3.378846 2.833353 4.183558 3.444114 5.164621 4.641115 6.529568 3.081698 2.472209 0.000000 7.150559 7.136113 2.202989 2.826703 1.105786 3.504654 2.174005 3.973068 3.504750 4.323473 2.737511 4.901866 4.126335 6.402724 2.506561 3.062570 1.779513 0.000000 4.673242 4.246614 2.202527 2.852248 3.505313 1.106342 3.977076 2.174084 3.505950 2.661146 4.263240 2.987422 5.351962 3.811795 2.510978 3.286239 3.827102 4.365916 0.000000 6.220241 5.408950 2.181849 2.806692 2.816178 1.111307 3.387471 2.182941 2.838628 3.240572 4.279732 4.191264 5.343479 5.164208 3.086685 2.641200 2.635081 3.832398 1.777142 0.000000 8.740879 8.762041 3.537760 4.767640 2.186582 3.978322 1.107710 3.503680 2.193018 6.103579 5.148384 6.644348 6.561480 8.059026 3.825977 4.825610 2.501444 2.496535 5.026040 4.214990 0.000000 7.421789 7.815142 2.865557 4.306699 2.180766 3.384737 1.110211 2.814735 2.177402 5.420527 4.678562 5.572362 6.214652 6.952877 2.649374 4.761336 3.094835 2.490236 4.211381 4.070030 1.779427 0.000000 6.110152 6.415573 2.858210 4.310628 3.376081 2.180340 2.811322 1.110412 2.176161 4.724081 5.316847 4.676890 6.749327 5.683610 2.643536 4.845301 4.058802 4.202529 2.489994 3.095450 3.825092 2.633546 0.000000 6.864655 6.627925 3.534901 4.781341 3.976004 2.186741 3.503859 1.107577 2.192858 5.064771 6.094333 5.389140 7.390901 6.205207 3.824751 4.970171 4.208625 5.023315 2.495278 2.502950 4.355981 3.826984 1.779737 0.000000 8.502224 8.550042 4.039478 5.539472 3.519265 3.520403 2.193400 2.192794 1.107424 6.412459 6.434675 6.767199 7.901620 7.920912 4.224603 5.692166 3.845159 4.345048 4.345156 3.849032 2.541543 2.500891 2.500692 2.539292 0.000000 8.344916 7.938307 3.438885 4.666147 2.836991 2.837607 2.179695 2.179632 1.109900 5.604699 5.717827 6.341414 7.031581 7.499559 4.080086 4.504064 2.661135 3.831449 3.832175 2.666062 2.505904 3.091581 3.091059 2.507848 1.781634 0.000000 4.074389 2.827699 2.867974 2.195137 4.240927 2.668232 5.301497 4.149085 5.193195 1.104593 3.530944 2.170004 4.044617 2.772115 3.358512 2.450500 4.308997 4.822578 2.132700 2.698742 6.241608 5.638646 4.522622 4.503447 6.187144 5.287972 0.000000 4.064484 2.811785 3.554505 2.186051 4.756649 4.022421 6.094365 5.538403 6.369590 1.105102 2.794215 2.167512 2.671577 2.760832 3.929946 2.457262 4.819472 4.972559 3.693263 4.066774 6.929809 6.375001 5.820955 6.078491 7.414673 6.476834 1.754695 0.000000 4.899512 5.180630 2.803161 2.195948 3.444597 4.224828 4.652485 5.254870 5.624044 2.912142 1.110230 2.914324 2.183384 4.308834 2.526473 3.088121 4.071551 3.003606 4.397677 4.776473 5.339236 4.533952 5.168603 6.226299 6.520188 6.096083 3.924521 3.272308 0.000000 6.427202 6.249350 2.793613 2.183259 2.702110 4.270874 4.115200 5.279354 5.232036 3.522565 1.105875 4.178807 2.159236 5.597794 3.071095 2.467509 2.977919 2.044871 4.800379 4.501231 4.525430 4.335205 5.487668 6.267438 6.188947 5.456188 4.348720 3.773059 1.767050 0.000000 2.615537 3.173427 2.859937 2.879302 4.356509 3.106390 5.078464 4.052812 5.224561 2.204971 3.572234 1.107137 4.463523 2.128973 2.372876 3.862218 5.014225 4.706038 2.463782 3.931031 6.136135 4.883261 3.753594 4.644587 6.001380 5.816313 2.556145 3.102381 3.180701 4.439735 0.000000 2.612428 3.171361 3.541089 2.864200 4.850634 4.324197 5.893436 5.465357 6.390832 2.204531 2.831644 1.107086 3.258543 2.126789 3.122000 3.859745 5.450635 4.847441 3.896226 4.969720 6.825932 5.709463 5.244693 6.184844 7.256418 6.910841 3.103841 2.557864 2.311321 3.862970 1.761631 0.000000 4.876442 4.364955 4.398356 2.967540 5.222270 5.459289 6.666548 6.852661 7.398763 2.828868 2.215642 3.227057 1.105104 3.996207 4.527520 3.353688 5.407858 4.946189 5.371172 5.647236 7.334994 6.798981 6.984842 7.625849 8.423458 7.607061 3.833208 2.224620 2.532904 3.097393 4.153816 2.730162 0.000000 6.356238 6.093835 4.776052 3.562141 5.094315 6.121111 6.529587 7.358454 7.559998 4.114173 2.194742 4.570648 1.105701 5.597146 4.901213 3.812397 5.263409 4.481914 6.320863 6.300322 6.969659 6.655145 7.496185 8.268853 8.546142 7.758627 5.127731 3.738573 2.554211 2.446900 5.274295 3.922974 1.781355 0.000000 6.339259 5.464694 4.297074 2.839039 4.699725 5.361605 6.242939 6.755090 7.007794 3.310292 2.199436 4.311163 1.106768 5.260135 4.789136 2.634145 4.552207 4.410250 5.563606 5.259710 6.720335 6.627916 7.127064 7.525636 8.079626 6.991195 4.096603 2.755389 3.109675 2.565609 5.094864 4.084625 1.784721 1.786255 0.000000 0.995968 2.387676 6.308658 5.846935 7.830428 6.322246 8.602440 7.252494 8.606628 4.511088 6.268939 3.273964 6.415834 1.970842 5.885387 6.651778 8.373208 8.101922 5.372452 6.922481 9.666041 8.360567 6.901380 7.528722 9.316798 9.134694 4.672474 4.660085 5.835113 7.332374 3.530452 3.527148 5.545671 7.112805 7.027545 0.000000 0.8923966 0.3503924 0.2784003 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= 180 181 181 181 181 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 8256 NPrTT= 40830 LenC2= 7656 LenP2D= 25366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.30D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 181 181 181 181 181 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.688955670912 -619.839252170170 -0.150296499258 -620.015307870556 -0.176055700387 -619.086326725279 0.928981145277 -619.994385388998 -0.908058663719 -620.106734464147 -0.112349075149 -620.106941099685 -0.000206635538 -620.107136323389 -0.000195223704 -620.107148610440 -0.000012287052 -620.107237462590 -0.000088852150 -620.107237805087 -0.000000342496 -620.107237733722 0.000000071364 -620.107237890703 -0.000000156981 -620.107237909216 -0.000000018513 -620.107237909531 -0.000000000315 -620.107237909548 -0.000000000017 -620.107237909553 -0.000000000005 -620.107237910 17 6.173580422776e+02 -3.347595592957e+03 1.158422643565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.56205173e-01 -8.36521366e-02 -3.62274282e-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 8 8 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 0.003933894 -0.020326039 -0.023928079 -0.037644211 0.027696223 0.052519529 -0.000768321 0.003444995 0.006333035 0.002486059 0.000462794 -0.000826136 -0.000805833 0.002448212 -0.007091038 -0.003823274 -0.004178598 -0.003376052 0.007209981 0.004091556 -0.001339346 0.001417483 -0.007035364 0.003987107 0.005320713 -0.003982005 -0.001969578 -0.003233423 0.005656682 0.010158736 0.005557656 0.002722813 -0.001319488 0.012402760 0.004403112 -0.001813882 -0.004579630 0.004364832 -0.001627201 0.025308958 -0.020783102 -0.039771283 0.001551256 0.000675723 0.001414157 -0.000137477 -0.000893604 -0.004257857 -0.000248183 -0.000814092 0.003340944 0.003189829 -0.002337744 -0.000145066 0.000003059 -0.001237492 -0.000403020 0.001119982 0.002131557 0.001840491 0.001609681 0.000722601 -0.000235884 -0.001696949 -0.001004411 -0.001228251 -0.000776265 0.000760820 -0.002083844 0.000397923 -0.001472816 0.000727179 0.001227179 -0.001029872 -0.000720579 -0.000586585 0.001262558 0.001895445 -0.001229496 0.000674849 -0.001307659 0.001440025 -0.003727714 -0.002103287 0.000371808 0.000579147 -0.000616121 -0.005350188 0.000230100 0.001779535 -0.006738630 0.001829829 0.001995878 -0.003386675 -0.004104412 0.003760084 -0.004738701 -0.001008153 0.001365414 -0.001524080 0.005409970 -0.003628146 0.004156708 0.001376421 0.005175130 -0.001437033 0.002990623 0.003499131 0.052519529 0.009490651 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -620.115936773871 -620.116173351082 -0.000236577210 -620.116175121371 -0.000001770289 -620.116552040990 -0.000376919619 -620.116547665449 0.000004375540 -620.116553119806 -0.000005454357 -620.116553090798 0.000000029008 -620.116553177964 -0.000000087166 -620.116553178575 -0.000000000611 -620.116553178696 -0.000000000121 -620.116553178686 0.000000000010 -620.116553179 11 6.168440016114e+02 -3.327217706755e+03 1.148563175151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136828. IVT= 122398 IEndB= 122398 NGot= 402653184 MDV= 257682077 LenX= 257682077 LenY= 257647780 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= 17020 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 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 -18.808141 -18.766542 -10.036790 -9.914305 -9.898047 -9.894937 -9.890720 -9.889024 -9.885704 -9.885597 -9.884826 -9.884532 -9.884428 -9.881513 -1.014111 -0.934249 -0.757400 -0.729579 -0.696416 -0.665662 -0.660839 -0.625006 -0.580615 -0.544432 -0.533136 -0.531696 -0.490136 -0.480645 -0.448113 -0.437047 -0.417228 -0.410770 -0.396069 -0.389078 -0.381806 -0.380410 -0.365581 -0.355896 -0.347886 -0.344979 -0.331240 -0.325291 -0.323263 -0.312947 -0.303236 -0.296585 -0.291738 -0.283568 -0.280119 -0.274771 -0.270160 -0.264261 -0.247416 -0.243556 -0.232314 -0.050088 0.039353 0.071607 0.082268 0.091776 0.096195 0.100311 0.107407 0.113622 0.119999 0.131199 0.134322 0.142694 0.146488 0.150100 0.154367 0.160026 0.163181 0.167350 0.170266 0.180149 0.188222 0.192782 0.196172 0.199806 0.201289 0.209529 0.214036 0.221537 0.222783 0.227064 0.231182 0.239486 0.247252 0.256233 0.268443 0.275539 0.278935 0.286939 0.302278 0.309259 0.317673 0.326861 0.332684 0.338403 0.356748 0.364046 0.366508 0.378076 0.386850 0.391109 0.397978 0.407022 0.418739 0.432328 0.438078 0.455824 0.465512 0.475248 0.487140 0.492161 0.503438 0.515534 0.518007 0.541361 0.551883 0.576810 0.600485 0.611065 0.619805 0.650399 0.670672 0.698425 0.718922 0.742109 0.775274 0.790753 0.802358 0.827747 0.848143 0.867850 0.895345 0.911261 0.939124 0.952240 0.965948 0.975142 0.984096 1.021776 1.029952 1.063344 1.064417 1.078039 1.091963 1.100445 1.114590 1.123215 1.143257 1.147921 1.151899 1.168129 1.184116 1.202781 1.237348 1.246529 1.277530 1.292804 1.313941 1.370668 1.406629 1.436512 1.483154 1.568151 1.598998 1.690143 22.386296 22.471015 22.549474 22.598675 22.618654 22.621082 22.663576 22.676860 22.683034 22.693004 22.708803 22.716925 41.455990 41.526849 29.116191 29.117190 15.957859 15.955632 15.958962 15.958908 15.957245 15.958104 15.958273 15.958343 15.957383 15.958354 15.957464 15.957443 2.509986 2.858845 1.283570 1.353552 1.448126 1.385819 1.398645 1.515559 1.482981 1.487737 1.517738 1.402497 1.166272 1.275035 1.461451 0.964661 1.260057 1.938155 1.261442 1.044854 1.014666 0.999812 1.299463 1.220520 1.242917 1.465271 1.913498 1.144725 1.192647 1.233120 1.250912 1.226508 1.124502 1.230149 1.217707 2.324508 1.230959 1.103339 1.422850 1.384852 2.434743 2.256794 1.553629 1.123512 1.035303 1.047687 1.103962 1.045881 1.060497 1.171980 1.009359 1.180785 0.831095 1.500498 1.593024 1.505740 1.259730 1.314023 1.400140 1.214230 1.191813 1.231190 1.330159 1.451317 1.332185 1.329999 1.179412 1.286623 1.240209 1.235107 1.259006 1.218651 1.280964 1.303274 1.542743 1.666949 1.400586 1.495097 1.446328 1.428116 1.373873 1.486758 1.618981 1.570242 1.596599 1.401687 1.391274 1.652735 1.629157 1.901067 1.673979 1.664337 2.172003 2.028816 1.914958 1.882200 1.970398 2.375040 2.534565 2.261797 2.408174 2.979468 2.799438 2.393079 2.238949 2.092450 2.265219 2.077818 2.167500 2.213419 2.389463 1.847926 2.124405 1.906025 2.063728 2.120358 2.782242 2.187276 2.075551 2.429193 2.866702 2.868957 3.082780 2.916048 2.938424 2.994923 3.075833 3.072192 3.022137 3.080406 3.043121 2.694783 2.744031 2.784534 2.747583 2.665833 2.632309 2.633378 2.672092 2.721368 2.690148 2.810820 2.699242 2.756348 2.727140 2.657504 2.742709 2.740053 2.756440 2.737394 2.812007 2.903369 2.932268 4.818298 3.074099 5.182620 57.405901 57.419544 57.417725 57.406409 57.410448 57.407887 57.388146 57.369736 57.385679 57.391631 57.387675 57.378432 105.854570 105.842673 6.168440016114D+02 PT4431.200S Mon Dec 4 15:31:24 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O 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 -0.424893 -0.204260 0.013997 -0.035699 -0.466899 -0.479115 -0.418157 -0.420196 -0.389791 -0.480258 -0.405829 -0.508139 -0.725904 0.160747 0.206272 0.197082 0.197424 0.192170 0.208713 0.204160 0.198134 0.196295 0.195906 0.198432 0.200424 0.192932 0.229970 0.231695 0.187009 0.203239 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13238 0.85936 0.95488 0.89133 1.09136 1.18961 1.15978 0.31305 0.43101 0.39726 1.13254 0.85916 0.97805 0.85250 1.18815 1.09394 1.09226 0.37819 0.39208 0.26250 1.17435 0.81408 0.72049 0.57862 0.85968 0.85808 0.88583 0.02543 -0.01107 0.08964 1.17437 0.81403 0.71844 0.62650 0.85831 0.85714 0.88326 0.01000 0.01500 0.06879 1.17430 0.81417 0.72053 0.64561 0.85992 0.88896 0.90658 0.07973 0.16973 0.21032 1.17429 0.81418 0.72051 0.64634 0.89403 0.87368 0.88838 0.14907 0.12545 0.18498 1.17430 0.81423 0.72187 0.63209 0.89092 0.87101 0.89045 0.14689 0.08990 0.17668 1.17430 0.81423 0.72170 0.63472 0.85759 0.88845 0.90648 0.06789 0.15571 0.19063 1.17431 0.81428 0.72377 0.62130 0.87981 0.87323 0.89954 0.12745 0.09331 0.17310 1.17426 0.81420 0.71770 0.68348 0.88467 0.91134 0.87080 0.10075 0.16220 0.14492 1.17429 0.81422 0.72178 0.63258 0.89432 0.87286 0.88670 0.14421 0.11886 0.16540 1.17421 0.81418 0.72507 0.64233 0.86574 0.91079 0.91805 0.12490 0.19921 0.14994 1.17425 0.81434 0.72309 0.69646 0.89503 0.89696 0.91019 0.19165 0.19648 0.22106 1.17473 0.81392 0.81111 0.24831 0.85637 0.74765 0.80305 0.14301 0.16856 0.06420 0.51602 0.29223 0.51531 0.28950 0.51264 0.29854 0.51777 0.27841 0.51827 0.27540 0.51281 0.28903 0.51512 0.28872 0.51342 0.29593 0.51341 0.29732 0.51503 0.28783 0.51538 0.28579 0.51333 0.29893 0.51511 0.24967 0.51444 0.25344 0.51498 0.28843 0.51712 0.27137 0.50729 0.22713 0.50717 0.22617 0.51298 0.26906 0.51096 0.27395 0.51042 0.27402 0.47367 0.15083 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 O O 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 -0.420018 -0.229376 0.004844 -0.025822 -0.469859 -0.470919 -0.408328 -0.411701 -0.380092 -0.464330 -0.425232 -0.524437 -0.719501 0.169098 0.191754 0.195195 0.188825 0.203827 0.206335 0.198153 0.196159 0.190657 0.189269 0.197141 0.198827 0.187734 0.235220 0.232124 0.196592 0.211515 0.265577 0.266657 0.217956 0.215096 0.215562 0.375499 0.00000 4.25833035e-01 1.34862280e-01 -4.98295239e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0824 0.3428 -1.2665 1.7009 -88.4673 -85.7210 -91.9888 1.2470 6.7391 1.8077 0.2584 3.0047 -3.2631 1.2470 6.7391 1.8077 -45.3056 -18.8511 0.7086 -19.0627 -20.9616 -30.8723 11.1008 2.4326 -4.1721 -8.9209 -3339.0371 -1404.1438 -370.8624 168.8278 184.4198 78.6082 0.0972 29.7884 2.5150 -757.5206 -712.6925 -300.3988 55.8465 30.3519 -10.6146 0 -620.1165532 4.892E-9 7.955E-6 0.1921247,2.2339335,-2.4260582,0.9270933,5.0103189,1.3440139 C01 [X(C12H22O2)] 0.425833 0.1348623 -0.4982952 @ 0.000002082 -0.000015928 0.000001919 0.000006725 -0.000006168 0.000010922 -0.000000436 0.000011799 -0.000001401 0.000006645 -0.000014827 -0.000002925 -0.000005199 0.000007459 -0.000005865 -0.000001759 -0.000000473 0.000005634 0.000000253 0.000002286 -0.000005408 0.000005386 0.000002134 0.000005154 0.000001557 0.000005445 0.000001202 -0.000003316 -0.000000452 0.000018454 -0.000008460 0.000016004 -0.000014142 0.000022015 -0.000003029 -0.000013837 0.000002051 -0.000011168 -0.000012592 -0.000009789 0.000000368 0.000027955 -0.000001778 -0.000003077 -0.000000922 -0.000000558 0.000005735 -0.000005901 -0.000000757 0.000007055 -0.000006024 -0.000003698 0.000000388 -0.000010465 0.000002794 0.000003243 0.000007500 0.000004767 0.000011011 0.000002221 -0.000001729 0.000003669 -0.000007431 -0.000004525 -0.000001274 -0.000004127 0.000002328 0.000001024 0.000006336 0.000008241 0.000007672 0.000009369 0.000003667 0.000006210 -0.000000162 0.000003879 0.000012308 -0.000000466 0.000005737 0.000003437 0.000005095 0.000004230 0.000000088 -0.000002224 -0.000006926 -0.000011215 -0.000005501 -0.000005955 -0.000004365 -0.000012114 -0.000000934 -0.000008030 0.000011267 -0.000006531 -0.000008832 0.000006099 -0.000006978 -0.000005558 -0.000008361 -0.000008205 -0.000001541 -0.000011314 -0.000005350 0.000002970 -0.000006768 0.000000527 -0.000014364 0.000018824 176.12719999999996 AuxInfo=1/0/N:13,11,9,7,8,5,6,10,12,4,3,14,1,2/E:(4,5)(6,7)/CRV:12.3,14.1/rA:36OO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s7s8;s4;s4;s10;s11;s1s2s12;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000222540 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:13,11,9,7,8,5,6,10,12,4,3,14,1,2/E:(4,5)(6,7)/CRV:12.3,14.1/rA:36OO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s7s8;s4;s4;s10;s11;s1s2s12;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17554.inp" -scrdir="/scratch/" chk=000222540-Freq.chk nprocshared=4 mem=3GB #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 000222540 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 16 16 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 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 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 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 (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| 0.000142 0.000032 0.092436 0.014832 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.839678e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 941.6939468442 184 424 184 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 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 0 176.12719999999996 AuxInfo=1/0/N:13,11,9,7,8,5,6,10,12,4,3,14,1,2/E:(4,5)(6,7)/CRV:12.3,14.1/rA:36OO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s7s8;s4;s4;s10;s11;s1s2s12;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320527 0.000000 5.415602 5.244258 0.000000 5.007719 4.457108 1.569179 0.000000 6.914810 6.748685 1.555828 2.584630 0.000000 5.551153 5.142824 1.554774 2.599449 2.533611 0.000000 7.688111 7.748501 2.586131 3.975176 1.547328 2.972174 0.000000 6.485010 6.395290 2.582638 3.983151 2.968064 1.547681 2.536635 0.000000 7.779936 7.671705 3.033919 4.483127 2.556954 2.558632 1.545146 1.544810 0.000000 3.786064 2.909622 2.612750 1.555787 3.977848 3.012795 5.191157 4.492040 5.399208 0.000000 5.386733 5.183141 2.585806 1.559159 3.101284 3.976063 4.530034 5.167442 5.442020 2.579350 0.000000 2.408345 2.484118 3.174428 2.599612 4.655648 3.592518 5.643841 4.801084 5.886422 1.542000 3.158696 0.000000 5.663563 5.175769 3.992732 2.616444 4.522027 5.213222 6.010165 6.545454 6.872703 3.062104 1.545360 3.709195 0.000000 1.407817 1.250345 4.572229 3.947672 6.094632 4.667032 7.027019 5.828589 7.083308 2.547734 4.530851 1.515221 4.749129 0.000000 4.937094 5.249927 1.114330 2.190620 2.167509 2.170814 2.822363 2.821255 3.399200 2.941355 2.771679 2.932206 4.236991 4.358407 0.000000 5.886115 4.961315 2.168849 1.113975 2.733613 2.878520 4.182774 4.278103 4.589461 2.147793 2.165181 3.514365 2.855505 4.694172 3.082197 0.000000 7.507403 7.007454 2.178633 2.789427 1.111644 2.809349 2.181250 3.378846 2.833353 4.183558 3.444114 5.164621 4.641116 6.529568 3.081698 2.472210 0.000000 7.150559 7.136114 2.202988 2.826703 1.105785 3.504654 2.174005 3.973068 3.504750 4.323473 2.737511 4.901866 4.126336 6.402724 2.506560 3.062570 1.779513 0.000000 4.673243 4.246614 2.202527 2.852247 3.505313 1.106342 3.977076 2.174085 3.505950 2.661146 4.263240 2.987422 5.351962 3.811794 2.510979 3.286238 3.827102 4.365916 0.000000 6.220241 5.408950 2.181850 2.806692 2.816178 1.111307 3.387471 2.182941 2.838628 3.240572 4.279732 4.191263 5.343479 5.164208 3.086686 2.641200 2.635082 3.832399 1.777142 0.000000 8.740880 8.762042 3.537760 4.767641 2.186582 3.978322 1.107710 3.503680 2.193018 6.103579 5.148384 6.644348 6.561481 8.059026 3.825977 4.825611 2.501444 2.496535 5.026040 4.214991 0.000000 7.421790 7.815142 2.865557 4.306700 2.180766 3.384737 1.110211 2.814735 2.177402 5.420527 4.678563 5.572363 6.214653 6.952877 2.649374 4.761337 3.094835 2.490236 4.211382 4.070030 1.779426 0.000000 6.110152 6.415573 2.858210 4.310628 3.376081 2.180341 2.811322 1.110412 2.176161 4.724081 5.316847 4.676890 6.749327 5.683610 2.643536 4.845302 4.058802 4.202529 2.489994 3.095451 3.825092 2.633546 0.000000 6.864655 6.627926 3.534901 4.781341 3.976004 2.186742 3.503859 1.107577 2.192857 5.064772 6.094334 5.389140 7.390902 6.205207 3.824752 4.970171 4.208625 5.023315 2.495279 2.502950 4.355981 3.826983 1.779738 0.000000 8.502224 8.550042 4.039477 5.539472 3.519265 3.520402 2.193400 2.192794 1.107424 6.412459 6.434675 6.767199 7.901621 7.920912 4.224603 5.692166 3.845159 4.345048 4.345156 3.849031 2.541544 2.500891 2.500692 2.539291 0.000000 8.344916 7.938308 3.438885 4.666147 2.836990 2.837607 2.179694 2.179632 1.109900 5.604700 5.717827 6.341414 7.031582 7.499560 4.080087 4.504064 2.661134 3.831448 3.832176 2.666063 2.505904 3.091581 3.091060 2.507848 1.781634 0.000000 4.074389 2.827699 2.867975 2.195137 4.240927 2.668232 5.301497 4.149085 5.193195 1.104593 3.530944 2.170004 4.044617 2.772115 3.358512 2.450500 4.308997 4.822578 2.132700 2.698742 6.241609 5.638646 4.522623 4.503447 6.187143 5.287973 0.000000 4.064484 2.811785 3.554506 2.186051 4.756650 4.022421 6.094365 5.538403 6.369590 1.105102 2.794215 2.167512 2.671577 2.760832 3.929946 2.457263 4.819472 4.972560 3.693262 4.066774 6.929810 6.375002 5.820956 6.078492 7.414673 6.476835 1.754695 0.000000 4.899512 5.180630 2.803160 2.195948 3.444596 4.224828 4.652485 5.254869 5.624044 2.912143 1.110230 2.914324 2.183385 4.308834 2.526472 3.088121 4.071551 3.003606 4.397676 4.776473 5.339236 4.533952 5.168602 6.226299 6.520187 6.096083 3.924521 3.272308 0.000000 6.427202 6.249350 2.793613 2.183259 2.702110 4.270874 4.115201 5.279354 5.232036 3.522564 1.105874 4.178806 2.159237 5.597793 3.071095 2.467509 2.977919 2.044871 4.800378 4.501231 4.525430 4.335206 5.487668 6.267438 6.188947 5.456188 4.348719 3.773058 1.767050 0.000000 2.615538 3.173428 2.859937 2.879302 4.356509 3.106390 5.078464 4.052812 5.224561 2.204972 3.572233 1.107137 4.463523 2.128973 2.372876 3.862218 5.014225 4.706038 2.463782 3.931031 6.136135 4.883261 3.753594 4.644587 6.001380 5.816314 2.556145 3.102381 3.180700 4.439734 0.000000 2.612429 3.171362 3.541088 2.864200 4.850634 4.324196 5.893436 5.465357 6.390832 2.204531 2.831643 1.107086 3.258543 2.126789 3.122000 3.859744 5.450635 4.847441 3.896226 4.969719 6.825932 5.709463 5.244692 6.184843 7.256417 6.910841 3.103840 2.557864 2.311321 3.862969 1.761630 0.000000 4.876442 4.364955 4.398356 2.967540 5.222270 5.459289 6.666548 6.852661 7.398763 2.828868 2.215642 3.227058 1.105104 3.996207 4.527520 3.353688 5.407858 4.946189 5.371172 5.647236 7.334994 6.798982 6.984842 7.625849 8.423458 7.607061 3.833208 2.224619 2.532905 3.097393 4.153816 2.730162 0.000000 6.356238 6.093835 4.776052 3.562141 5.094315 6.121111 6.529588 7.358454 7.559998 4.114173 2.194742 4.570649 1.105701 5.597146 4.901212 3.812398 5.263409 4.481915 6.320863 6.300323 6.969660 6.655145 7.496185 8.268854 8.546142 7.758628 5.127731 3.738573 2.554212 2.446899 5.274294 3.922973 1.781355 0.000000 6.339259 5.464693 4.297074 2.839039 4.699725 5.361605 6.242938 6.755090 7.007794 3.310292 2.199436 4.311163 1.106768 5.260135 4.789136 2.634145 4.552207 4.410250 5.563605 5.259710 6.720335 6.627916 7.127064 7.525636 8.079625 6.991194 4.096602 2.755389 3.109675 2.565609 5.094863 4.084625 1.784721 1.786256 0.000000 0.995968 2.387677 6.308659 5.846935 7.830429 6.322246 8.602441 7.252494 8.606628 4.511088 6.268939 3.273964 6.415834 1.970841 5.885387 6.651778 8.373208 8.101922 5.372452 6.922481 9.666041 8.360567 6.901380 7.528722 9.316798 9.134695 4.672475 4.660085 5.835113 7.332374 3.530452 3.527148 5.545671 7.112805 7.027545 0.000000 C12H22O2 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 0 176.12719999999996 AuxInfo=1/0/N:13,11,9,7,8,5,6,10,12,4,3,14,1,2/E:(4,5)(6,7)/CRV:12.3,14.1/rA:36OO1CCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s7s8;s4;s4;s10;s11;s1s2s12;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8923965 0.3503923 0.2784002 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= 8256 NPrTT= 40830 LenC2= 7656 LenP2D= 25366. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.30D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 181 181 181 181 181 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -619.705909747411 -619.847982522294 -0.142072774883 -619.972339768428 -0.124357246134 -618.786517200276 1.185822568152 -619.977719861212 -1.191202660936 -620.114068687375 -0.136348826163 -620.115653418714 -0.001584731339 -620.116205756195 -0.000552337480 -620.116233870404 -0.000028114209 -620.116543284071 -0.000309413667 -620.116542768507 0.000000515564 -620.116543728450 -0.000000959943 -620.116543988118 -0.000000259668 -620.116544043298 -0.000000055180 -620.116544044788 -0.000000001490 -620.116544044911 -0.000000000123 -620.116544044923 -0.000000000012 -620.116544045 17 6.168440480778e+02 -3.327217700793e+03 1.148563161826e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137140. IVT= 122710 IEndB= 122710 NGot= 402653184 MDV= 257681765 LenX= 257681765 LenY= 257647468 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= 17020 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148024835. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 7.10D-15 1.00D-09 XBig12= 1.36D+02 5.22D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 7.10D-15 1.00D-09 XBig12= 3.32D+01 1.47D+00. 108 vectors produced by pass 2 Test12= 7.10D-15 1.00D-09 XBig12= 6.86D-02 3.23D-02. 108 vectors produced by pass 3 Test12= 7.10D-15 1.00D-09 XBig12= 2.09D-05 3.79D-04. 47 vectors produced by pass 4 Test12= 7.10D-15 1.00D-09 XBig12= 1.20D-09 3.85D-06. 3 vectors produced by pass 5 Test12= 7.10D-15 1.00D-09 XBig12= 4.67D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 482 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.011 -0.238 130.324 -2.243 -0.004 115.016 206.338 -7.334 193.435 -5.949 -3.738 227.151 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1978.900S Mon Dec 4 15:39:48 2017 -18.80814 -18.76654 -10.03679 -9.91430 -9.89804 -9.89494 -9.89072 -9.88902 -9.88570 -9.88560 -9.88483 -9.88453 -9.88443 -9.88151 -1.01411 -0.93425 -0.75740 -0.72958 -0.69642 -0.66566 -0.66084 -0.62501 -0.58062 -0.54443 -0.53314 -0.53170 -0.49014 -0.48065 -0.44811 -0.43705 -0.41723 -0.41077 -0.39607 -0.38908 -0.38181 -0.38041 -0.36558 -0.35590 -0.34789 -0.34498 -0.33124 -0.32529 -0.32326 -0.31295 -0.30324 -0.29659 -0.29174 -0.28357 -0.28012 -0.27477 -0.27016 -0.26426 -0.24742 -0.24356 -0.23231 -0.05009 0.03935 0.07161 0.08227 0.09178 0.09620 0.10031 0.10741 0.11362 0.12000 0.13120 0.13432 0.14269 0.14649 0.15010 0.15437 0.16003 0.16318 0.16735 0.17027 0.18015 0.18822 0.19278 0.19617 0.19981 0.20129 0.20953 0.21404 0.22154 0.22278 0.22706 0.23118 0.23949 0.24725 0.25623 0.26844 0.27554 0.27894 0.28694 0.30228 0.30926 0.31767 0.32686 0.33268 0.33840 0.35675 0.36405 0.36651 0.37808 0.38685 0.39111 0.39798 0.40702 0.41874 0.43233 0.43808 0.45582 0.46551 0.47525 0.48714 0.49216 0.50344 0.51553 0.51801 0.54136 0.55188 0.57681 0.60049 0.61107 0.61981 0.65040 0.67067 0.69843 0.71892 0.74211 0.77528 0.79075 0.80236 0.82774 0.84814 0.86785 0.89535 0.91126 0.93913 0.95224 0.96595 0.97514 0.98410 1.02178 1.02995 1.06334 1.06442 1.07804 1.09196 1.10045 1.11459 1.12322 1.14326 1.14792 1.15190 1.16813 1.18411 1.20278 1.23735 1.24653 1.27753 1.29280 1.31394 1.37067 1.40663 1.43651 1.48316 1.56815 1.59900 1.69014 22.38630 22.47102 22.54947 22.59867 22.61865 22.62108 22.66358 22.67686 22.68303 22.69300 22.70880 22.71693 41.45599 41.52685 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 O O 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 -0.420018 -0.229380 0.004757 -0.025694 -0.469826 -0.470926 -0.408296 -0.411679 -0.380152 -0.464338 -0.425339 -0.524421 -0.719454 0.169103 0.191764 0.195184 0.188817 0.203824 0.206342 0.198162 0.196154 0.190652 0.189266 0.197138 0.198839 0.187749 0.235215 0.232114 0.196609 0.211530 0.265570 0.266648 0.217948 0.215091 0.215551 0.375498 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 C C C C C C C C C C C C -0.044519 -0.229380 0.196520 0.169490 -0.077184 -0.066422 -0.021490 -0.025276 0.006435 0.002991 -0.017200 0.007797 -0.070865 0.169103 0.00000 -4.32881875e-01 1.32766017e-01 4.92742176e-01 1.50010686e+02 -2.37742582e-01 1.30324005e+02 -2.24339654e+00 -3.93926078e-03 1.15015552e+02 -2.7163 -0.0004 0.0004 0.0005 9.1088 13.7420 26.1821 36.8954 51.3611 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.3016 36.7277 50.7282 68.3332 103.2208 128.4465 139.3854 172.1222 205.7525 218.9389 232.9843 295.0817 306.7798 321.1672 378.2968 419.0649 425.9510 435.4526 459.5855 504.1014 532.8305 550.4844 601.5826 637.3948 750.4468 776.1241 782.6713 792.6968 826.5842 852.6420 869.5300 888.3327 894.7373 918.3309 933.2024 966.8510 991.0750 1022.9804 1040.7087 1048.8437 1058.1354 1061.5410 1074.0586 1085.6882 1110.0841 1118.4267 1137.4426 1151.8600 1181.1527 1203.8089 1214.2833 1240.5357 1251.5595 1258.3253 1261.4653 1268.9839 1287.0106 1304.1313 1308.6476 1311.8146 1329.1909 1335.5005 1339.1036 1340.2360 1341.0883 1346.5682 1363.2894 1380.8605 1389.8903 1441.0437 1457.9455 1461.0358 1462.3425 1467.5270 1472.2469 1476.5417 1477.5310 1485.6365 1499.8718 1668.6995 2922.4944 2938.0841 2952.1789 2959.6536 2961.0157 2963.4354 2965.0694 2970.4108 2974.5550 2996.0721 3016.8082 3022.2031 3024.0887 3027.8467 3028.5026 3035.2251 3038.3171 3041.8017 3065.1895 3067.8465 3074.7646 3510.6078 11.0077 4.0214 3.1503 2.7964 2.2214 2.4500 3.2229 2.4922 2.7379 1.5969 1.8150 2.1025 3.1139 1.9755 2.3423 2.4918 3.0565 3.5501 2.0553 1.7848 3.1106 1.9369 3.4273 1.3282 1.4199 1.5479 1.5067 1.8816 2.1597 1.9457 3.2790 1.9518 1.4412 2.1808 2.1490 2.1395 1.6136 2.1269 2.2517 1.8841 1.4730 1.6149 1.4595 2.0844 1.9962 2.3179 1.9633 2.2498 1.4185 1.4198 1.4636 1.4323 1.3667 1.2814 1.2476 1.3125 1.1113 1.3394 1.3599 1.2697 1.4090 1.3826 1.5679 1.4870 1.4826 1.4854 1.4569 1.6488 1.2151 1.0877 1.0869 1.0872 1.0880 1.0781 1.0750 1.0555 1.0682 1.0824 1.0688 8.0443 1.0794 1.0816 1.0651 1.0666 1.0613 1.0597 1.0650 1.0636 1.0372 1.0606 1.0649 1.0953 1.0957 1.0973 1.0978 1.0977 1.0966 1.0996 1.1006 1.0994 1.0992 1.0639 0.0013 0.0032 0.0048 0.0077 0.0139 0.0238 0.0369 0.0435 0.0683 0.0451 0.0580 0.1079 0.1727 0.1201 0.1975 0.2578 0.3267 0.3966 0.2558 0.2672 0.5203 0.3458 0.7308 0.3179 0.4711 0.5494 0.5438 0.6966 0.8694 0.8334 1.4607 0.9075 0.6798 1.0836 1.1027 1.1784 0.9338 1.3114 1.4369 1.2212 0.9717 1.0722 0.9920 1.4476 1.4494 1.7083 1.4966 1.7587 1.1660 1.2122 1.2715 1.2987 1.2613 1.1954 1.1697 1.2453 1.0845 1.3422 1.3722 1.2873 1.4666 1.4529 1.6565 1.5737 1.5710 1.5869 1.5953 1.8523 1.3831 1.3308 1.3613 1.3673 1.3708 1.3679 1.3729 1.3558 1.3740 1.4075 1.4166 13.1975 5.4320 5.5010 5.4692 5.5048 5.4823 5.4833 5.5164 5.5293 5.4068 5.6093 5.7105 5.8944 5.9038 5.9270 5.9325 5.9584 5.9644 5.9946 6.0925 6.0965 6.1230 7.7252 1.0206 0.0025 0.0479 0.0758 0.3643 0.4508 1.2198 0.5936 0.9429 0.0760 0.1753 0.3233 0.0484 0.0560 0.5439 3.5535 2.6739 16.4200 2.8591 28.9231 7.9259 0.7039 23.0915 120.5272 16.7124 14.9954 0.4293 0.7561 5.1749 5.8308 1.0496 1.9713 10.6512 3.1375 12.1351 21.7650 12.8921 58.8017 4.0834 140.4713 1.1024 41.7192 0.1695 17.4285 0.2711 0.5250 4.1174 3.8160 1.3123 0.7277 1.9071 1.8354 3.4371 1.8554 4.8151 4.8533 1.5592 12.8722 10.9344 9.8091 5.3771 8.7270 1.1867 12.1568 1.3686 3.3131 0.3202 34.8963 13.4243 26.9915 3.3185 3.5327 10.9733 20.1204 2.5319 6.5708 2.5053 19.3325 13.9318 207.9666 1.0067 19.5121 25.2722 26.9066 38.6849 40.6988 36.4600 56.8640 28.7063 8.0871 20.9593 90.3425 88.8229 7.1915 13.9851 58.8910 3.6495 103.5355 60.3605 42.7813 58.9293 18.6852 8 8 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 -0.22 -0.36 -0.04 0.35 0.53 0.12 -0.01 -0.02 0.00 -0.01 -0.05 -0.04 0.00 0.01 0.03 -0.06 -0.02 0.02 0.00 0.03 0.06 -0.06 0.00 0.05 -0.04 0.03 0.07 -0.02 -0.08 -0.03 0.01 -0.02 -0.09 -0.03 -0.07 -0.02 0.03 -0.06 -0.13 0.06 0.08 0.02 0.01 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