Gaussian 09 GINC-KIMIK2067 CBGUSER 000275804 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 248.19139999999987 0 1 AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,6,9,10,7,8,4,5,3,11,2,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.3,19.1/rA:36OO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s2s5;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s1;s3;s4;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17427.inp" -scrdir="/scratch/" chk=000275804.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 000275804 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 11 20 11 5 7 8 21 6 9 10 22 6 11 23 24 25 9 12 10 13 14 15 16 26 17 27 18 28 19 29 18 30 19 31 32 33 34 35 36 1.3818 1.452 1.2068 1.5673 1.5181 1.5187 1.1093 1.5571 1.5191 1.5193 1.1071 1.5506 1.5149 1.1197 1.1033 1.1098 1.4205 1.3874 1.4214 1.387 1.3875 1.3873 1.4062 1.0874 1.4066 1.0874 1.4063 1.0871 1.4066 1.0872 1.3942 1.0884 1.3938 1.0885 1.0887 1.0887 1.0951 1.0945 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 5 7 7 8 6 6 6 9 9 10 3 3 3 6 6 11 4 4 4 5 5 24 3 3 9 3 3 10 4 4 7 4 4 8 1 1 2 7 7 16 8 8 17 9 9 18 10 10 19 12 12 18 13 13 19 14 14 16 15 15 17 1 1 1 34 34 35 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 7 8 21 8 21 21 9 10 22 10 22 22 6 11 23 11 23 23 5 24 25 24 25 25 9 12 12 10 13 13 7 14 14 8 15 15 2 5 5 16 26 26 17 27 27 18 28 28 19 29 29 18 30 30 19 31 31 16 32 32 17 33 33 34 35 36 35 36 36 116.6867 107.3698 105.5084 110.6439 106.524 112.9617 113.3653 106.5161 106.8647 110.9576 106.4163 112.8203 112.8475 110.0319 110.7504 107.9648 110.9611 109.5627 107.4821 110.1305 109.8846 109.4743 110.1563 110.7012 106.4257 113.4252 126.0439 120.5309 113.3012 126.1519 120.5465 113.2746 126.2848 120.4388 113.3485 126.262 120.3892 121.4179 108.7096 129.8307 118.8534 120.9793 120.1673 118.8565 121.0328 120.1104 118.8624 121.04 120.0976 118.9009 121.0273 120.0714 120.6255 119.3933 119.9811 120.627 119.3666 120.0063 120.6888 119.3502 119.9609 120.6797 119.3446 119.9756 110.0787 102.7274 108.9653 112.0487 110.6335 112.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D108 D109 D110 20 20 11 11 11 7 7 7 8 8 8 21 21 21 5 5 8 8 21 21 5 5 7 7 21 21 9 9 9 10 10 10 22 22 22 6 6 10 10 22 22 6 6 9 9 22 22 3 3 3 11 11 11 23 23 23 3 3 6 6 23 23 3 3 12 12 3 3 9 9 3 3 13 13 3 3 10 10 4 4 7 7 4 4 8 8 7 7 26 26 8 8 27 27 9 9 28 28 10 10 29 29 12 12 30 30 13 13 31 31 1 1 1 1 1 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 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 11 11 20 20 20 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 2 5 34 35 36 6 11 23 6 11 23 6 11 23 9 12 9 12 9 12 10 13 10 13 10 13 5 24 25 5 24 25 5 24 25 7 14 7 14 7 14 8 15 8 15 8 15 4 24 25 4 24 25 4 24 25 1 2 1 2 1 2 4 14 4 14 16 26 16 26 4 15 4 15 17 27 17 27 18 28 18 28 19 29 19 29 18 30 18 30 19 31 19 31 16 32 16 32 17 33 17 33 14 32 14 32 15 33 15 33 2.2236 -179.9083 -51.6558 -171.1484 69.8337 -54.4603 68.5863 -173.9906 58.8721 -178.0813 -60.6582 -178.147 -55.1004 62.3226 58.1348 -121.7949 -54.5104 125.56 -179.6078 0.4625 -59.192 120.5868 54.7296 -125.4916 179.5802 -0.641 58.4237 179.9472 -63.5113 -55.0241 66.4994 -176.9591 -178.4311 -56.9076 59.6338 -58.7946 120.7226 54.96 -125.5229 179.2324 -1.2504 58.8055 -121.0091 -54.7102 125.4752 -178.9658 1.2196 -2.6439 -124.0055 118.561 -125.5668 113.0717 -4.3619 115.9088 -5.4528 -122.8864 54.7087 -127.6606 177.2158 -5.1535 -63.0098 114.6209 -0.3523 -179.9009 179.5817 0.0331 179.9962 0.0035 0.0711 -179.9216 -0.101 179.7257 -179.8936 -0.067 -179.7833 0.4153 -0.0192 -179.8205 -179.6005 0.3823 -0.1149 179.8679 179.898 -0.3266 0.0954 179.8708 -0.0925 179.9357 179.9002 -0.0716 0.0754 -179.823 179.8786 -0.0198 0.0938 -179.955 -179.8892 0.062 -0.0395 179.8322 -179.8171 0.0545 0.0102 -179.9407 179.9818 0.0309 -0.0467 -179.9175 179.851 -0.0198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 11628 NPrTT= 59808 LenC2= 10703 LenP2D= 35501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.09D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00162 0.00404 0.01178 0.01210 0.01414 0.01456 0.01601 0.01864 0.01936 0.02052 0.02054 0.02088 0.02091 0.02093 0.02095 0.02110 0.02130 0.02136 0.02160 0.02161 0.02171 0.02176 0.03643 0.04025 0.04401 0.04723 0.04889 0.04946 0.05227 0.05313 0.05649 0.07753 0.08280 0.08442 0.09242 0.09884 0.10176 0.10526 0.11147 0.14484 0.15165 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16010 0.16019 0.16040 0.16354 0.16634 0.20150 0.21998 0.22000 0.22613 0.22740 0.23036 0.23804 0.24594 0.24640 0.25078 0.25397 0.26792 0.28300 0.28591 0.28818 0.29089 0.30409 0.31684 0.32292 0.32629 0.32726 0.32926 0.33332 0.34259 0.34308 0.34462 0.34964 0.34973 0.34989 0.35044 0.35111 0.35128 0.35149 0.35281 0.35766 0.38766 0.41170 0.41594 0.41632 0.43398 0.43677 0.45593 0.45982 0.46636 0.46671 0.47528 0.49174 0.51696 0.88533 RFO step: Lambda=-1.07787592D-08. 1 2 0.00100304 0.00000074 0.00000063 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 D108 D109 D110 2.64723 2.80252 2.36364 3.00870 2.88351 2.88326 2.08066 2.97932 2.88533 2.88646 2.08485 2.94981 2.88657 2.09024 2.08596 2.08534 2.68772 2.65970 2.68742 2.65964 2.65935 2.65929 2.67838 2.07199 2.67919 2.07202 2.67872 2.07193 2.67968 2.07212 2.67264 2.07086 2.67241 2.07083 2.07095 2.07099 2.08451 2.07693 2.08411 2.01588 1.86058 1.84172 1.92169 1.88548 1.97279 1.97363 1.85771 1.86147 1.92897 1.88098 1.96342 1.96519 1.91016 1.93704 1.86027 1.95750 1.93450 1.86162 1.91458 1.90648 1.91335 1.92641 1.91265 1.89016 1.97602 2.20501 2.10213 1.97783 2.20377 2.10156 1.97381 2.21146 2.09782 1.97197 2.21280 2.09833 2.13680 1.92369 2.22263 2.08342 2.09906 2.10070 2.08392 2.09982 2.09944 2.08481 2.09990 2.09847 2.08488 2.09996 2.09834 2.09831 2.09333 2.09154 2.09821 2.09305 2.09192 2.09985 2.09228 2.09106 2.09945 2.09250 2.09123 1.92370 1.82979 1.92371 1.93971 1.90359 1.94267 0.00873 3.13977 -1.07570 3.11871 1.02641 -0.98186 1.18786 -3.07484 1.02020 -3.09325 -1.07278 -3.12776 -0.95803 1.06245 1.03686 -2.09726 -0.93538 2.21369 -3.13273 0.01634 -1.04928 2.08531 0.93554 -2.21306 3.13240 -0.01620 1.01700 3.13065 -1.08399 -0.98772 1.12592 -3.08871 -3.12922 -1.01558 1.05297 -1.04133 2.08497 0.95013 -2.20676 3.12678 -0.03010 1.03901 -2.08922 -0.94994 2.20502 -3.12553 0.02943 -0.02299 -2.12457 2.07843 -2.18071 2.00089 -0.07929 2.02385 -0.07773 -2.15791 1.01316 -2.13963 -3.12743 0.00296 -1.00648 2.12391 -0.00718 -3.13459 3.12742 0.00001 3.13878 -0.00720 0.00515 -3.14082 0.00763 3.13683 -3.12742 0.00179 -3.13882 0.00675 -0.00469 3.14088 -3.13045 0.01325 -0.00513 3.13857 3.12958 -0.01577 0.00223 3.14006 -0.00520 3.13436 3.14078 -0.00284 0.00360 -3.13467 3.14121 0.00294 0.00508 -3.13548 -3.13862 0.00400 -0.00332 3.13507 -3.14115 -0.00277 0.00009 3.14066 -3.13947 0.00109 0.00040 -3.13798 3.13868 0.00029 -0.00005 0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -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 0.00000 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 0.00001 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 0.00000 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 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-0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00003 -0.00003 -0.00003 -0.00006 0.00003 0.00004 0.00005 -0.00001 -0.00020 -0.00044 -0.00044 -0.00045 -0.00039 -0.00038 -0.00031 -0.00037 -0.00037 -0.00029 -0.00023 -0.00023 -0.00015 0.00010 0.00019 0.00003 0.00012 -0.00004 0.00006 0.00006 0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00033 -0.00034 -0.00038 -0.00034 -0.00035 -0.00039 -0.00027 -0.00028 -0.00032 0.00002 -0.00002 -0.00006 -0.00010 -0.00001 -0.00004 0.00004 0.00009 0.00002 0.00007 -0.00005 0.00000 0.00048 0.00054 0.00057 0.00040 0.00045 0.00048 0.00056 0.00062 0.00065 -0.00176 -0.00196 -0.00171 -0.00192 -0.00193 -0.00213 0.00003 0.00007 -0.00006 -0.00002 -0.00009 -0.00010 0.00002 0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00007 0.00005 0.00003 0.00001 -0.00005 -0.00007 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00003 0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 2.64709 2.80263 2.36365 3.00868 2.88353 2.88323 2.08065 2.97936 2.88531 2.88646 2.08485 2.94983 2.88663 2.09028 2.08596 2.08533 2.68771 2.65972 2.68741 2.65966 2.65937 2.65930 2.67837 2.07198 2.67917 2.07201 2.67871 2.07193 2.67967 2.07211 2.67266 2.07086 2.67243 2.07082 2.07095 2.07099 2.08450 2.07692 2.08409 2.01590 1.86042 1.84184 1.92169 1.88550 1.97274 1.97369 1.85776 1.86138 1.92895 1.88101 1.96345 1.96519 1.91018 1.93713 1.86039 1.95744 1.93437 1.86159 1.91457 1.90643 1.91342 1.92644 1.91266 1.89012 1.97601 2.20500 2.10214 1.97786 2.20376 2.10155 1.97382 2.21144 2.09782 1.97197 2.21279 2.09834 2.13683 1.92382 2.22248 2.08341 2.09904 2.10073 2.08393 2.09979 2.09946 2.08481 2.09988 2.09850 2.08487 2.09995 2.09836 2.09832 2.09336 2.09151 2.09821 2.09308 2.09189 2.09986 2.09230 2.09103 2.09946 2.09253 2.09120 1.92367 1.82976 1.92365 1.93974 1.90363 1.94273 0.00873 3.13957 -1.07614 3.11827 1.02596 -0.98225 1.18748 -3.07515 1.01983 -3.09362 -1.07307 -3.12798 -0.95825 1.06230 1.03696 -2.09706 -0.93535 2.21381 -3.13277 0.01639 -1.04922 2.08537 0.93548 -2.21312 3.13234 -0.01626 1.01668 3.13031 -1.08437 -0.98806 1.12557 -3.08911 -3.12950 -1.01587 1.05265 -1.04131 2.08495 0.95007 -2.20685 3.12678 -0.03014 1.03905 -2.08913 -0.94992 2.20508 -3.12558 0.02942 -0.02251 -2.12403 2.07900 -2.18032 2.00134 -0.07881 2.02441 -0.07711 -2.15726 1.01140 -2.14160 -3.12914 0.00105 -1.00841 2.12178 -0.00715 -3.13453 3.12737 -0.00001 3.13869 -0.00730 0.00517 -3.14082 0.00766 3.13682 -3.12738 0.00178 -3.13881 0.00676 -0.00467 3.14090 -3.13038 0.01330 -0.00510 3.13858 3.12954 -0.01584 0.00223 3.14004 -0.00522 3.13436 3.14078 -0.00283 0.00359 -3.13469 3.14120 0.00293 0.00505 -3.13550 -3.13863 0.00401 -0.00331 3.13507 -3.14112 -0.00274 0.00012 3.14067 -3.13946 0.00109 0.00041 -3.13798 3.13868 0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000005 0.007903 0.001003 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.582487e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 20 11 20 11 5 7 8 21 6 9 10 22 6 11 23 24 25 9 12 10 13 14 15 16 26 17 27 18 28 19 29 18 30 19 31 32 33 34 35 36 1.4009 1.483 1.2508 1.5921 1.5259 1.5258 1.101 1.5766 1.5269 1.5275 1.1033 1.561 1.5275 1.1061 1.1038 1.1035 1.4223 1.4075 1.4221 1.4074 1.4073 1.4072 1.4173 1.0964 1.4178 1.0965 1.4175 1.0964 1.418 1.0965 1.4143 1.0959 1.4142 1.0958 1.0959 1.0959 1.1031 1.0991 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 5 5 5 7 7 8 6 6 6 9 9 10 3 3 3 6 6 11 4 4 4 5 5 24 3 3 9 3 3 10 4 4 7 4 4 8 1 1 2 7 7 16 8 8 17 9 9 18 10 10 19 12 12 18 13 13 19 14 14 16 15 15 17 1 1 1 34 34 35 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 20 7 8 21 8 21 21 9 10 22 10 22 22 6 11 23 11 23 23 5 24 25 24 25 25 9 12 12 10 13 13 7 14 14 8 15 15 2 5 5 16 26 26 17 27 27 18 28 28 19 29 29 18 30 30 19 31 31 16 32 32 17 33 33 34 35 36 35 36 36 115.5016 106.6037 105.5229 110.1045 108.0298 113.0325 113.0805 106.439 106.6546 110.522 107.7719 112.4954 112.5969 109.4443 110.9842 106.5855 112.1566 110.8386 106.6631 109.6976 109.2335 109.6271 110.3754 109.5867 108.2982 113.2174 126.3378 120.4434 113.3215 126.2668 120.4106 113.0908 126.7074 120.1961 112.9858 126.7843 120.2255 122.4299 110.2194 127.3475 119.3712 120.2674 120.361 119.4001 120.3108 120.2888 119.451 120.3152 120.2337 119.4547 120.3187 120.2263 120.2243 119.9391 119.8365 120.2187 119.9228 119.8582 120.3128 119.8785 119.8087 120.2898 119.8915 119.8185 110.2199 104.8393 110.2207 111.137 109.0675 111.3071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D107 D108 D109 20 20 11 11 11 7 7 7 8 8 8 21 21 21 5 5 8 8 21 21 5 5 7 7 21 21 9 9 9 10 10 10 22 22 22 6 6 10 10 22 22 6 6 9 9 22 22 3 3 3 11 11 11 23 23 23 3 3 6 6 23 23 3 3 12 12 3 3 9 9 3 3 13 13 3 3 10 10 4 4 7 7 4 4 8 8 7 7 26 26 8 8 27 27 9 9 28 28 10 10 29 29 12 12 30 30 13 13 31 1 1 1 1 1 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 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 11 11 20 20 20 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 2 5 34 35 36 6 11 23 6 11 23 6 11 23 9 12 9 12 9 12 10 13 10 13 10 13 5 24 25 5 24 25 5 24 25 7 14 7 14 7 14 8 15 8 15 8 15 4 24 25 4 24 25 4 24 25 1 2 1 2 1 2 4 14 4 14 16 26 16 26 4 15 4 15 17 27 17 27 18 28 18 28 19 29 19 29 18 30 18 30 19 31 19 31 16 32 16 32 17 33 17 33 14 32 14 32 15 33 15 0.5003 179.8958 -61.6331 178.689 58.8092 -56.2567 68.0596 -176.1756 58.4534 -177.2303 -61.4655 -179.2072 -54.8909 60.8739 59.4078 -120.1639 -53.5931 126.8352 -179.4923 0.9359 -60.119 119.4796 53.6024 -126.799 179.4734 -0.928 58.2701 179.3728 -62.1079 -56.5922 64.5105 -176.9702 -179.2914 -58.1886 60.3307 -59.6639 119.4601 54.4382 -126.4378 179.1514 -1.7246 59.5308 -119.7033 -54.4276 126.3382 -179.0799 1.686 -1.3174 -121.7291 119.0851 -124.9458 114.6425 -4.5432 115.9583 -4.4535 -123.6392 58.0499 -122.592 -179.1884 0.1698 -57.6669 121.6913 -0.4116 -179.5991 179.1882 0.0008 179.8388 -0.4126 0.2953 -179.956 0.437 179.7271 -179.1878 0.1023 -179.8413 0.3868 -0.2687 179.9594 -179.3616 0.7591 -0.2939 179.8268 179.3119 -0.9036 0.1279 179.9124 -0.2979 179.5858 179.9536 -0.1626 0.2062 -179.6036 179.9782 0.1683 0.291 -179.65 -179.8296 0.2294 -0.19 179.626 -179.9747 -0.1587 0.0053 179.9463 -179.8786 0.0625 0.0229 -179.7932 179.8329 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.19139999999987 AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,6,9,10,7,8,4,5,3,11,2,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.3,19.1/rA:36OO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s2s5;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s1;s3;s4;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.259298 0.000000 2.821634 3.570746 0.000000 4.713655 4.098266 2.624274 0.000000 2.355220 2.468456 1.567271 2.547734 0.000000 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7.134814 3.447498 7.646912 1.095833 7.874781 2.178029 8.578520 4.924294 6.031205 5.340545 5.953361 7.095288 6.733081 2.517416 7.616271 4.352996 8.451756 0.000000 6.842534 5.956048 5.433664 4.795692 6.019714 5.668555 3.915477 6.016328 3.432848 5.712816 6.097643 3.446099 7.133518 2.181309 6.615467 2.177658 7.875324 1.095899 7.646565 7.395478 6.028199 4.924104 7.096651 6.664099 5.409829 4.353135 7.611879 2.515538 6.733665 2.504294 8.815140 0.000000 8.060263 8.363656 5.434603 4.797591 5.997315 5.675748 6.017388 3.916340 5.713193 3.433353 7.515346 7.134186 3.446442 6.616565 2.181925 7.874603 2.177675 7.646012 1.095922 9.537904 6.028859 4.928994 5.861098 5.436993 6.682076 7.612035 4.352820 6.737106 2.516197 8.814264 2.504697 8.451082 0.000000 2.132364 2.724516 4.986478 6.441162 4.139042 5.197990 5.451495 6.332650 6.228045 7.012747 2.741261 5.632387 7.150471 7.060802 8.324707 6.547590 8.447835 7.203056 8.966592 1.103077 4.693659 7.264438 4.250790 5.686097 4.956828 5.388189 6.958973 7.819592 8.980236 6.989412 9.185551 8.050070 10.019092 0.000000 2.059665 3.790931 4.751585 6.803517 4.460985 5.829914 5.278050 6.118373 6.384138 7.094929 3.319472 5.189356 6.694898 7.260433 8.404588 6.241622 8.076307 7.195724 8.835321 1.099066 4.093279 7.777998 4.540856 6.431016 5.835935 4.614149 6.258823 8.183023 9.215565 6.531441 8.683568 8.084277 9.906837 1.816335 0.000000 2.132211 2.692609 4.508024 6.081512 4.128059 5.184569 4.547590 6.012946 5.455160 6.725562 2.720680 4.336137 6.908360 6.077901 8.117461 5.101597 8.275951 5.919863 8.804676 1.102862 4.177958 6.943630 4.609804 5.964214 4.908609 4.014514 6.709985 6.945206 8.788279 5.380975 9.049936 6.702008 9.894609 1.796644 1.818004 0.000000 0.4832995 0.3029030 0.2387319 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= 227 227 228 228 228 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 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= 11628 NPrTT= 59808 LenC2= 10686 LenP2D= 35290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.38D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -844.545255266614 -844.579827712331 -0.034572445717 -844.750604011973 -0.170776299643 -844.175508184961 0.575095827012 -844.804502583151 -0.628994398190 -844.855990925701 -0.051488342550 -844.857073028783 -0.001082103082 -844.857148797944 -0.000075769161 -844.857165371835 -0.000016573891 -844.857168468467 -0.000003096633 -844.857267083827 -0.000098615360 -844.857267484004 -0.000000400177 -844.857267350179 0.000000133824 -844.857267679408 -0.000000329228 -844.857267692391 -0.000000012983 -844.857267693164 -0.000000000774 -844.857267693270 -0.000000000105 -844.857267693270 0.000000000000 -844.857267693 18 8.414699018436e+02 -5.015032994649e+03 1.804990288442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.26126982e-02 3.08496386e-01 -4.08519967e-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 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013318889 0.005442303 -0.013268505 0.040435710 -0.022437712 0.050274962 -0.003038746 0.001340622 -0.008595323 -0.003186771 -0.003357185 0.000713578 -0.002790980 0.006712245 0.008339003 0.002929071 0.001601831 0.011666597 -0.003789190 0.007283798 0.006983652 0.008225315 -0.003136302 0.006592559 -0.002737432 0.009624262 0.001614974 0.009505621 0.000542733 0.000303503 -0.035929599 0.019780086 -0.036785873 0.004495900 -0.001404142 -0.005744106 -0.002851314 0.003698555 -0.005656667 0.000827368 -0.006116609 0.002675750 -0.006089320 -0.001299229 0.002914687 0.006554468 -0.001878263 -0.010042614 -0.004182242 0.006050760 -0.009901790 0.000460270 -0.010952172 0.005531759 -0.010570912 -0.002824647 0.005872870 0.001488267 0.003864855 -0.004566941 -0.002174539 -0.002386491 0.004742833 0.000764332 0.000986027 -0.002337232 0.004392725 -0.007092893 -0.002173624 -0.001900262 0.000043081 -0.000105817 -0.001266136 0.001199756 -0.003672949 0.001555137 0.003358760 -0.004585270 0.002582618 0.002690782 -0.004553699 -0.002274221 -0.002281703 0.005158203 -0.001362197 -0.002948948 0.005180717 0.002774784 -0.003168970 -0.003159178 -0.003914846 0.001789600 -0.002906837 0.001472596 -0.004907729 0.000102533 -0.005133805 -0.000018200 0.000281008 0.005155187 0.001793672 0.002768396 0.006394973 0.001620015 -0.002748452 0.006497060 -0.003212545 -0.000912707 0.050274962 0.009748251 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -844.866244214972 -844.866259665021 -0.000015450049 -844.866259714644 -0.000000049623 -844.866259716777 -0.000000002133 -844.866259744716 -0.000000027938 -844.866259746937 -0.000000002221 -844.866259747015 -0.000000000078 -844.866259747034 -0.000000000019 -844.866259747 8 8.405887955565e+02 -4.981775959510e+03 1.788926354135e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 402653184 MDV= 37200401 LenX= 37200401 LenY= 37146136 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807531 -18.761384 -10.026691 -9.950911 -9.926988 -9.921348 -9.916289 -9.909391 -9.908767 -9.907754 -9.907403 -9.904007 -9.903896 -9.903499 -9.903289 -9.902133 -9.901878 -9.901533 -9.901267 -9.900014 -1.007854 -0.930072 -0.815984 -0.769946 -0.746334 -0.712531 -0.691068 -0.672072 -0.666126 -0.657489 -0.641586 -0.587717 -0.560848 -0.540356 -0.536644 -0.535958 -0.505541 -0.476981 -0.470151 -0.455913 -0.441998 -0.434211 -0.414915 -0.409794 -0.405375 -0.395176 -0.392373 -0.391046 -0.383453 -0.373889 -0.363700 -0.358229 -0.352538 -0.348823 -0.334466 -0.325639 -0.319294 -0.312941 -0.307279 -0.305353 -0.297943 -0.295947 -0.276873 -0.271600 -0.257624 -0.232521 -0.220971 -0.219116 -0.217223 -0.204988 -0.049902 -0.040186 -0.038691 -0.025414 -0.021627 0.039945 0.084508 0.091110 0.094411 0.096874 0.105287 0.111300 0.114345 0.116149 0.121094 0.126695 0.135220 0.137682 0.143156 0.143465 0.148226 0.152556 0.170031 0.173672 0.177769 0.187280 0.190174 0.195728 0.199081 0.205111 0.209984 0.213012 0.224938 0.230786 0.233984 0.235037 0.250123 0.255014 0.261280 0.270125 0.274175 0.277940 0.284277 0.290535 0.301817 0.304674 0.307213 0.321981 0.326641 0.330301 0.334438 0.338369 0.351669 0.356529 0.362468 0.369884 0.372101 0.373765 0.377675 0.383552 0.386495 0.392662 0.404330 0.414822 0.416525 0.422825 0.428042 0.429168 0.450122 0.458289 0.472989 0.478862 0.480359 0.484928 0.491474 0.498156 0.505789 0.514828 0.525055 0.540712 0.544262 0.549216 0.556808 0.580469 0.593696 0.606563 0.617889 0.630357 0.633879 0.639873 0.656985 0.662391 0.670196 0.682503 0.705414 0.723471 0.731158 0.750161 0.752597 0.766088 0.769327 0.804206 0.837582 0.842073 0.854441 0.859648 0.883316 0.920833 0.932920 0.936484 0.941558 0.942706 0.943551 0.973562 1.008721 1.026826 1.034613 1.044323 1.047714 1.059220 1.076261 1.093667 1.114237 1.122169 1.129818 1.142803 1.159403 1.202710 1.207847 1.224266 1.270279 1.271313 1.299243 1.326272 1.330267 1.359038 1.415925 1.485711 1.496129 1.659545 1.674899 1.738468 22.279678 22.407232 22.449714 22.505605 22.526691 22.567615 22.583692 22.598058 22.613666 22.669230 22.672403 22.704900 22.709939 22.710850 22.714825 22.758061 22.807963 22.819179 41.512895 41.546682 29.115972 29.116850 15.956414 15.958490 15.956926 15.955822 15.956201 15.952883 15.952758 15.953274 15.952582 15.955180 15.955078 15.956284 15.955012 15.954689 15.955608 15.956252 15.955023 15.957257 2.489500 2.825995 1.368778 1.497302 1.461279 1.506510 1.584690 1.619912 1.656955 1.591198 1.625478 1.544892 1.543335 1.272413 1.491539 1.505508 1.755724 1.609032 1.043306 1.105138 1.273293 1.184658 1.256322 1.932084 1.362561 1.310714 1.369866 1.337873 1.382585 1.247363 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0.57046 0.91716 0.81080 0.89116 0.09309 0.24549 0.21735 1.17437 0.81403 0.75066 0.56274 0.81767 0.90679 0.89504 0.20706 0.11729 0.22046 1.17437 0.81403 0.74974 0.56950 0.91771 0.81065 0.89153 0.08962 0.23794 0.22504 1.17441 0.81416 0.75420 0.52923 0.81687 0.90153 0.88539 0.21651 0.03882 0.10488 1.17441 0.81416 0.75400 0.53031 0.91917 0.80397 0.88060 0.05401 0.20281 0.10438 1.17442 0.81416 0.75472 0.53045 0.80786 0.92095 0.87374 0.16957 0.15548 0.03253 1.17442 0.81416 0.75433 0.53150 0.93460 0.79746 0.87061 0.14305 0.17408 0.04058 1.17437 0.81432 0.75147 0.67249 0.68363 0.97357 0.97181 0.05946 0.20078 0.20137 0.51436 0.20473 0.51615 0.23563 0.51131 0.21285 0.51565 0.25004 0.50935 0.21303 0.51645 0.24102 0.51648 0.23879 0.51658 0.24231 0.51653 0.24172 0.51625 0.26020 0.51613 0.25936 0.51619 0.26009 0.51617 0.25935 0.51003 0.24866 0.51331 0.25582 0.50957 0.24566 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 C C C C C C H H H H H H H H H H H H H H H H -0.273539 -0.225284 -0.614380 -0.570053 -0.196869 -0.491780 0.382475 0.413715 0.410583 0.405979 0.206351 -0.471597 -0.483871 -0.466097 -0.480121 -0.235991 -0.237809 -0.233887 -0.234776 -0.503277 0.280910 0.248213 0.275842 0.234310 0.277625 0.242529 0.244726 0.241116 0.241749 0.223549 0.224511 0.223720 0.224487 0.241306 0.230862 0.244776 0.00000 -4.25779225e-02 3.65267776e-01 -4.16193228e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1082 0.9284 -1.0579 1.4116 -109.0393 -109.6149 -111.4455 2.0228 -11.4956 -5.7942 0.9939 0.4183 -1.4123 2.0228 -11.4956 -5.7942 -14.2335 -21.4728 -6.0653 31.0382 26.9706 -36.1137 -11.5412 -2.6354 2.4974 8.7746 -3335.0024 -1989.2092 -913.4270 92.8803 -98.1162 -11.4956 -1.9888 -13.3019 -16.7530 -894.1486 -762.9977 -479.9199 -62.3876 -15.1904 -21.2807 0 -844.8662597 9.108E-9 1.281E-5 0.7389616,0.3110157,-1.0499773,1.5038815,-8.5466793,-4.3078368 C01 [X(C18H16O2)] -0.0425779 0.3652678 -0.4161932 @ -0.000043345 -0.000032379 0.000044091 -0.000019277 0.000004041 -0.000000151 -0.000025698 -0.000005823 -0.000019838 -0.000001540 -0.000023624 -0.000007723 -0.000011970 -0.000007195 0.000028482 0.000012967 0.000017509 -0.000012895 0.000002556 0.000004628 0.000003749 0.000015268 -0.000003174 0.000000868 -0.000005727 0.000009681 0.000002751 -0.000000166 0.000003931 0.000001261 0.000049913 0.000024874 -0.000054151 0.000002949 0.000000404 -0.000003990 -0.000006009 0.000001835 0.000001703 0.000001524 -0.000005793 0.000000104 -0.000000954 0.000000045 0.000006830 -0.000000786 0.000001862 -0.000004737 0.000000759 0.000001815 0.000000549 -0.000000201 -0.000000626 0.000002159 -0.000000909 -0.000001383 0.000005163 0.000044460 0.000007267 -0.000008693 0.000002692 -0.000000026 0.000002963 0.000001911 0.000002076 0.000001994 0.000000297 0.000002118 0.000006182 0.000000727 -0.000003531 0.000003827 0.000000097 0.000001289 0.000002693 -0.000002996 0.000000524 -0.000000553 -0.000001321 -0.000000724 0.000002577 0.000001235 0.000000616 -0.000001779 0.000001663 -0.000001101 0.000000961 -0.000001491 -0.000000627 -0.000001479 -0.000002540 -0.000000137 0.000005102 0.000001136 0.000000240 -0.000003437 0.000000041 0.000000582 0.000002981 -0.000004307 -0.000000542 -0.000005342 -0.000004072 -0.000000322 -0.000000147 -0.000006886 0.000001666 -0.000002075 248.19139999999987 AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,6,9,10,7,8,4,5,3,11,2,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.3,19.1/rA:36OO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s2s5;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s1;s3;s4;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000275804 EM64L-G09RevD.01 20-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 248.19139999999987 0 1 AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,6,9,10,7,8,4,5,3,11,2,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.3,19.1/rA:36OO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s2s5;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s1;s3;s4;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18134.inp" -scrdir="/scratch/" chk=000275804-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 000275804 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000369 0.000053 0.042553 0.011080 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.839030e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1507.3945336550 232 544 232 70 70 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 0 248.19139999999987 AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,6,9,10,7,8,4,5,3,11,2,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.3,19.1/rA:36OO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s2s5;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s1;s3;s4;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325103 0.000000 2.921551 3.598643 0.000000 4.795376 4.096679 2.622656 0.000000 2.403076 2.493159 1.592136 2.565394 0.000000 3.792151 2.910215 2.574138 1.576586 1.560972 0.000000 3.607653 3.663530 1.525889 2.461205 2.500330 2.899122 0.000000 4.279091 4.845635 1.525757 2.460093 2.482551 2.900765 2.469299 0.000000 4.570436 3.942248 2.462181 1.526853 2.909626 2.485832 1.422281 2.847794 0.000000 5.117718 5.060139 2.463408 1.527451 2.896054 2.489798 2.849721 1.422122 2.467405 0.000000 1.400853 1.250783 2.570996 3.705526 1.527507 2.562890 3.040616 3.856597 3.624805 4.332908 0.000000 3.971044 4.204853 2.618086 3.785403 3.643476 4.195481 1.407451 3.658336 2.456088 4.174924 3.722203 0.000000 5.065783 6.040305 2.617120 3.784487 3.620397 4.197902 3.657561 1.407421 4.172995 2.455520 4.936953 4.616578 0.000000 5.613366 4.681438 3.784028 2.623039 4.207791 3.627270 2.452887 4.172662 1.407265 3.656620 4.651794 2.843219 5.421243 0.000000 6.436681 6.383830 3.785049 2.624433 4.190690 3.633484 4.173837 2.453085 3.656515 1.407234 5.673330 5.422073 2.842958 4.616240 0.000000 5.142111 4.908116 3.887605 4.342321 4.747776 4.958961 2.438557 4.762383 2.823279 4.969376 4.732005 1.417339 5.769804 2.456283 6.108416 0.000000 6.400857 7.190740 3.887641 4.342763 4.722941 4.963443 4.762881 2.439259 4.968936 2.823295 6.151706 5.770718 1.417764 6.109215 2.456337 6.776982 0.000000 5.853674 5.117713 4.338348 3.891678 4.973850 4.730133 2.819593 4.967687 2.439546 4.761272 5.124297 2.455037 6.107538 1.417520 5.769104 1.414299 6.922491 0.000000 6.986429 7.336514 4.339255 3.893235 4.951583 4.736365 4.969014 2.820439 4.761688 2.440004 6.459513 6.108796 2.455233 5.770362 1.418027 6.922514 1.414179 6.776021 0.000000 1.483032 2.724844 4.302377 6.050101 3.778159 5.001346 4.709334 5.724539 5.659790 6.529143 2.439398 4.742397 6.502690 6.495304 7.875027 5.719115 7.859553 6.519332 8.460616 0.000000 2.567018 3.933501 1.101040 3.723687 2.225382 3.532772 2.203472 2.203942 3.423616 3.424806 2.783036 2.793308 2.792658 4.639806 4.640721 4.197885 4.197851 4.944117 4.944825 3.879096 0.000000 5.769675 4.757244 3.725741 1.103254 3.530107 2.218632 3.420750 3.420785 2.199424 2.201207 4.575768 4.638900 4.639648 2.792442 2.796312 4.944294 4.947006 4.197050 4.201252 6.961061 4.826730 0.000000 2.604670 3.161750 2.182603 3.285520 1.106109 2.211005 3.442267 2.675981 3.891243 3.235366 2.127372 4.566468 3.476273 5.238781 4.324867 5.762308 4.510366 6.039559 4.861415 4.007699 2.520551 4.187334 0.000000 4.411633 3.605398 3.329551 2.202423 2.203394 1.103843 3.907632 3.303573 3.451235 2.751328 3.263479 5.246864 4.403359 4.563509 3.565820 6.039098 4.953555 5.755771 4.605920 5.634568 4.222017 2.536405 2.340161 0.000000 3.922216 2.373137 3.302798 2.207291 2.193009 1.103512 3.272205 3.896823 2.731679 3.456579 2.536710 4.365868 5.237982 3.545998 4.580165 4.917549 6.040995 4.577112 5.768569 4.878003 4.190959 2.555849 2.956867 1.789157 0.000000 3.742008 4.511349 2.878136 4.637853 3.983596 4.859938 2.176873 4.016996 3.450960 4.827151 3.893154 1.096449 4.743672 3.939666 6.068181 2.186783 6.004438 3.449895 6.570436 4.381598 2.611040 5.578427 4.754843 5.866255 5.085894 0.000000 4.887780 6.256726 2.877368 4.637183 3.962567 4.862078 4.016223 2.177321 4.825468 3.450808 5.066544 4.743838 1.096464 6.067623 3.939421 6.003949 2.186404 6.569645 3.449590 6.243577 2.610462 5.579116 3.720968 5.126196 5.851305 4.614023 0.000000 6.472342 5.277628 4.639275 2.886746 4.871724 3.970208 3.448948 4.826826 2.177191 4.017404 5.380709 3.939635 6.070080 1.096419 4.746742 3.449919 6.574336 2.185557 6.007946 7.354493 5.580872 2.613780 5.857402 4.749951 3.792874 5.036082 6.832012 0.000000 7.200225 6.836096 4.640611 2.888749 4.858773 3.978072 4.827540 3.449148 4.016868 2.177281 6.287348 6.069804 3.939474 4.745320 1.096516 6.571835 3.450042 6.004767 2.186015 8.599964 5.582063 2.618658 5.058192 3.803748 4.776674 6.831619 5.035937 4.619036 0.000000 5.741893 5.635541 4.791399 5.437570 5.687333 6.004902 3.432535 5.714393 3.919108 6.018071 5.508012 2.181760 6.616412 3.447187 7.133963 1.095854 7.647305 2.177921 7.874866 6.112122 4.925193 6.028287 6.675952 7.094185 5.915434 2.518456 6.733410 4.352519 7.613359 0.000000 7.146889 8.135934 4.790790 5.437953 5.660903 6.009245 5.714287 3.432966 6.017428 3.919108 7.042701 6.616680 2.181951 7.134814 3.447498 7.646912 1.095833 7.874781 2.178029 8.578520 4.924294 6.031205 5.340545 5.953361 7.095288 6.733081 2.517416 7.616271 4.352996 8.451756 0.000000 6.842535 5.956048 5.433665 4.795692 6.019715 5.668555 3.915477 6.016328 3.432848 5.712816 6.097643 3.446099 7.133518 2.181309 6.615468 2.177658 7.875325 1.095900 7.646564 7.395479 6.028199 4.924104 7.096651 6.664099 5.409829 4.353135 7.611879 2.515538 6.733665 2.504295 8.815140 0.000000 8.060263 8.363656 5.434604 4.797592 5.997315 5.675748 6.017389 3.916341 5.713193 3.433353 7.515346 7.134187 3.446442 6.616566 2.181925 7.874603 2.177675 7.646013 1.095923 9.537905 6.028860 4.928994 5.861098 5.436993 6.682076 7.612036 4.352821 6.737106 2.516197 8.814264 2.504698 8.451082 0.000000 2.132364 2.724515 4.986478 6.441161 4.139043 5.197990 5.451496 6.332650 6.228045 7.012747 2.741261 5.632387 7.150471 7.060802 8.324707 6.547590 8.447836 7.203056 8.966592 1.103077 4.693659 7.264438 4.250791 5.686097 4.956828 5.388188 6.958974 7.819591 8.980236 6.989411 9.185551 8.050071 10.019093 0.000000 2.059665 3.790930 4.751584 6.803516 4.460985 5.829913 5.278050 6.118372 6.384138 7.094928 3.319471 5.189355 6.694898 7.260432 8.404588 6.241622 8.076307 7.195724 8.835321 1.099066 4.093279 7.777997 4.540855 6.431015 5.835935 4.614149 6.258823 8.183022 9.215565 6.531440 8.683567 8.084277 9.906837 1.816335 0.000000 2.132211 2.692608 4.508023 6.081511 4.128058 5.184568 4.547590 6.012945 5.455160 6.725561 2.720680 4.336137 6.908360 6.077901 8.117461 5.101597 8.275951 5.919863 8.804676 1.102862 4.177957 6.943630 4.609804 5.964214 4.908609 4.014514 6.709984 6.945206 8.788279 5.380974 9.049935 6.702009 9.894609 1.796644 1.818003 0.000000 C18H16O2 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 0 248.19139999999987 AuxInfo=1/0/N:20,18,19,16,17,14,15,12,13,6,9,10,7,8,4,5,3,11,2,1/E:(2,3)(4,5)(6,7)(8,9)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,18.3,19.1/rA:36OO1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s3;s4s5;s3;s3;s4s7;s4s8;s1s2s5;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s1;s3;s4;s5;s6;s6;s12;s13;s14;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4832995 0.3029029 0.2387319 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= 11628 NPrTT= 59808 LenC2= 10686 LenP2D= 35290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.38D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 229 230 230 230 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -844.565877086231 -844.553433980538 0.012443105693 -844.732979728923 -0.179545748385 -844.297247004001 0.435732724922 -844.830489434334 -0.533242430333 -844.864427172051 -0.033937737718 -844.866149288873 -0.001722116822 -844.866218009759 -0.000068720886 -844.866228724446 -0.000010714688 -844.866281413814 -0.000052689368 -844.866281422283 -0.000000008469 -844.866281749999 -0.000000327715 -844.866281963655 -0.000000213657 -844.866281982928 -0.000000019272 -844.866281985422 -0.000000002495 -844.866281985517 -0.000000000094 -844.866281985566 -0.000000000049 -844.866281985550 0.000000000016 -844.866281986 18 8.405886928166e+02 -4.981775744725e+03 1.788926236268e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 402653184 MDV= 37200017 LenX= 37200017 LenY= 37145752 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605120. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 3.20D+02 6.82D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 7.04D+01 2.10D+00. 108 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 3.17D-01 5.42D-02. 108 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 7.58D-05 8.73D-04. 79 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 3.20D-08 1.61D-05. 10 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 4.30D-12 1.61D-07. 3 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 2.04D-15 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 524 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.063 -21.173 180.240 15.756 19.111 164.171 355.450 -42.914 325.941 42.391 73.882 349.844 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3282.700S 2018-03-20T01:10:03.000+01:00 -18.80753 -18.76139 -10.02669 -9.95091 -9.92699 -9.92135 -9.91630 -9.90939 -9.90877 -9.90775 -9.90740 -9.90401 -9.90390 -9.90350 -9.90329 -9.90213 -9.90188 -9.90153 -9.90127 -9.90002 -1.00786 -0.93008 -0.81599 -0.76995 -0.74634 -0.71253 -0.69107 -0.67207 -0.66612 -0.65749 -0.64159 -0.58772 -0.56085 -0.54036 -0.53664 -0.53596 -0.50554 -0.47698 -0.47015 -0.45592 -0.44200 -0.43421 -0.41492 -0.40980 -0.40538 -0.39518 -0.39237 -0.39105 -0.38346 -0.37389 -0.36370 -0.35823 -0.35254 -0.34883 -0.33447 -0.32564 -0.31930 -0.31294 -0.30728 -0.30536 -0.29794 -0.29595 -0.27687 -0.27160 -0.25762 -0.23252 -0.22096 -0.21911 -0.21722 -0.20498 -0.04991 -0.04018 -0.03869 -0.02541 -0.02162 0.03994 0.08451 0.09111 0.09440 0.09686 0.10527 0.11130 0.11434 0.11614 0.12109 0.12670 0.13522 0.13768 0.14316 0.14347 0.14823 0.15255 0.17003 0.17367 0.17775 0.18727 0.19018 0.19573 0.19908 0.20511 0.21001 0.21301 0.22494 0.23079 0.23397 0.23503 0.25014 0.25501 0.26129 0.27013 0.27418 0.27793 0.28426 0.29053 0.30183 0.30468 0.30719 0.32198 0.32666 0.33030 0.33446 0.33838 0.35167 0.35655 0.36249 0.36986 0.37210 0.37377 0.37767 0.38356 0.38649 0.39263 0.40432 0.41482 0.41653 0.42281 0.42804 0.42916 0.45013 0.45829 0.47298 0.47885 0.48034 0.48492 0.49146 0.49815 0.50579 0.51480 0.52504 0.54066 0.54428 0.54921 0.55683 0.58048 0.59369 0.60655 0.61789 0.63035 0.63386 0.63988 0.65698 0.66240 0.67020 0.68250 0.70542 0.72347 0.73118 0.75018 0.75259 0.76613 0.76934 0.80421 0.83757 0.84206 0.85443 0.85966 0.88331 0.92084 0.93291 0.93649 0.94155 0.94271 0.94354 0.97356 1.00871 1.02685 1.03462 1.04433 1.04771 1.05923 1.07626 1.09367 1.11424 1.12216 1.12981 1.14280 1.15941 1.20273 1.20786 1.22427 1.27027 1.27138 1.29924 1.32629 1.33027 1.35902 1.41592 1.48571 1.49613 1.65953 1.67489 1.73847 22.27968 22.40723 22.44971 22.50560 22.52669 22.56762 22.58369 22.59806 22.61366 22.66923 22.67240 22.70490 22.70994 22.71085 22.71483 22.75806 22.80796 22.81918 41.51290 41.54668 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 C C C C C C H H H H H H H H H H H H H H H H -0.273553 -0.225257 -0.614367 -0.570367 -0.196880 -0.491728 0.382758 0.413582 0.410460 0.406215 0.206315 -0.471603 -0.483818 -0.466047 -0.480248 -0.235973 -0.237792 -0.233916 -0.234791 -0.503288 0.280884 0.248281 0.275840 0.234309 0.277641 0.242502 0.244740 0.241098 0.241779 0.223543 0.224501 0.223737 0.224495 0.241311 0.230864 0.244777 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C C C C C C C C C C C -0.273553 -0.225257 -0.333483 -0.322087 0.078960 0.020222 0.382758 0.413582 0.410460 0.406215 0.206315 -0.229102 -0.239078 -0.224949 -0.238469 -0.012430 -0.013291 -0.010178 -0.010297 0.213663 0.00000 1.11334325e-02 -3.81665511e-01 -4.03177770e-01 2.14062792e+02 -2.11727549e+01 1.80239514e+02 1.57556872e+01 1.91109496e+01 1.64170750e+02 -12.1957 -4.3003 -0.0006 -0.0004 -0.0002 7.7224 24.0099 47.4787 65.2452 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 23.9387 47.4328 65.2439 94.7655 100.8549 137.1604 140.6916 155.9992 186.8396 244.0606 271.0404 309.9982 337.7090 347.7971 368.2306 403.8868 422.1358 450.9877 500.6754 502.7093 530.2233 573.1754 589.1629 604.2633 624.6739 645.6800 706.7704 725.8733 752.9371 757.4925 762.3099 769.5572 788.6145 813.2411 822.9942 847.1241 860.2647 876.7020 889.7612 901.6659 943.2825 944.0900 954.9028 966.7681 984.2516 984.6228 1008.4100 1022.4207 1024.2639 1054.7637 1090.4531 1113.5002 1114.0020 1137.2517 1143.3396 1149.6601 1165.6320 1170.8512 1171.5852 1172.9460 1190.3760 1198.7268 1206.9318 1214.7695 1220.9541 1252.1307 1281.6488 1298.8422 1308.2164 1329.3562 1340.5794 1393.5081 1395.4430 1422.4916 1444.2630 1451.2198 1452.2283 1463.9211 1464.8862 1471.7277 1483.7957 1593.1645 1599.2655 1613.1580 1621.5646 1641.6269 3003.6898 3012.0127 3022.3462 3052.1761 3079.5052 3081.7134 3105.6699 3117.7206 3118.1183 3123.8002 3124.3211 3138.3093 3138.7143 3146.9783 3158.8416 3159.2790 5.3413 5.6079 4.8539 2.9263 1.2149 3.9162 3.9512 3.9924 3.9509 4.2992 4.0886 4.3872 3.5212 4.1272 4.3181 4.4830 4.4657 3.3590 4.8010 4.9681 4.3511 4.0206 3.9307 5.3206 4.4670 6.4320 5.7432 4.8842 1.6677 3.7788 1.5761 2.3317 3.6640 3.5888 2.7063 2.8183 3.5040 1.3857 2.0735 4.0687 1.4366 1.5436 3.1345 3.7482 1.3183 1.3201 2.3614 2.4414 2.2212 4.7443 2.0854 1.5338 1.4720 2.9146 1.2189 1.4339 1.7591 1.0912 1.0871 2.6462 1.2289 1.4838 1.4293 1.8864 1.6097 1.8434 1.6309 1.4584 1.5065 1.4130 1.5667 7.1457 6.0459 1.1782 2.3815 2.4724 1.0512 2.3059 1.0597 1.2617 2.0991 6.1748 7.1570 6.9676 7.1548 9.8674 1.0295 1.0688 1.0749 1.0873 1.0893 1.1034 1.1045 1.0857 1.0855 1.0895 1.0896 1.0939 1.0941 1.1049 1.1003 1.1003 0.0018 0.0074 0.0122 0.0155 0.0073 0.0434 0.0461 0.0572 0.0813 0.1509 0.1770 0.2484 0.2366 0.2941 0.3450 0.4309 0.4689 0.4025 0.7091 0.7397 0.7207 0.7782 0.8039 1.1446 1.0270 1.5799 1.6903 1.5162 0.5570 1.2775 0.5396 0.8136 1.3426 1.3984 1.0800 1.1916 1.5279 0.6275 0.9672 1.9489 0.7531 0.8106 1.6840 2.0640 0.7525 0.7540 1.4148 1.5037 1.3730 3.1098 1.4610 1.1204 1.0763 2.2210 0.9388 1.1166 1.4082 0.8814 0.8792 2.1450 1.0260 1.2562 1.2267 1.6401 1.4138 1.7028 1.5784 1.4495 1.5190 1.4712 1.6589 8.1755 6.9364 1.4047 2.9268 3.0679 1.3062 2.9116 1.3398 1.6101 2.7229 9.2341 10.7850 10.6828 11.0845 15.6675 5.4728 5.7129 5.7848 5.9678 6.0863 6.1738 6.2768 6.2176 6.2184 6.2642 6.2665 6.3480 6.3503 6.4473 6.4687 6.4704 0.8079 0.4849 0.4609 1.2264 0.0296 0.9181 0.9143 0.1771 7.0108 4.0704 1.6397 5.3395 12.5452 1.6872 0.0303 1.9530 0.4762 2.4929 0.4989 0.9912 27.0162 1.5015 16.3288 3.0263 13.0686 0.2283 2.4095 5.5691 16.6892 4.4478 68.6926 45.1974 9.6912 1.2187 2.2857 4.2761 2.8219 0.4904 0.2905 0.9063 0.2483 1.6046 12.9504 5.2511 0.0127 0.0678 16.5237 4.0248 7.4353 17.6257 2.5207 35.5769 20.1987 241.4454 14.7678 0.8233 0.7007 0.3395 0.4600 16.6876 1.5796 1.7444 2.6664 3.7820 4.4074 17.3807 11.4618 1.0714 23.7432 0.2376 2.9455 0.0698 0.6642 18.5738 11.7065 0.1238 13.1856 36.8482 9.1877 5.9097 15.4538 1.6681 0.0908 0.2630 0.2585 145.8403 38.7477 11.1331 22.6259 33.6550 7.0873 14.6072 25.2086 1.7668 6.7187 2.9360 2.3295 7.5807 53.8481 15.6168 60.8279 16.2483 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.26 -0.10 0.05 -0.17 0.18 0.03 -0.06 0.01 0.00 -0.01 -0.01 0.02 -0.03 0.02 0.04 -0.03 0.01 0.00 -0.07 -0.01 0.03 -0.03 0.02 -0.02 -0.04 -0.02 0.02 0.01 0.00 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