Gaussian 09 GINC-KIMIK2119 CBGUSER 000140469 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.1171 0 1 AuxInfo=1/0/N:12,11,7,9,8,10,4,5,2,3,6,1/E:(3,4,5,6)(7,8)(9,10)/rA:30OCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19275.inp" -scrdir="/scratch/" chk=000140469.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000140469 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 12 6 12 6 7 8 13 6 9 10 14 7 9 11 15 8 10 11 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.4238 1.4202 1.5413 1.5392 1.5419 1.0945 1.5421 1.539 1.5415 1.0961 1.54 1.54 1.5388 1.0956 1.5384 1.5386 1.5391 1.0957 1.0984 1.0962 1.0973 1.097 1.0969 1.0974 1.0965 1.0969 1.0968 1.0969 1.097 1.0949 1.0932 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 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 6 6 6 6 7 7 8 6 6 6 9 9 10 7 7 7 9 9 11 8 8 8 10 10 11 1 1 1 2 2 3 2 2 2 4 4 18 2 2 2 5 5 20 3 3 3 4 4 22 3 3 3 5 5 24 4 4 4 5 5 26 1 1 1 28 28 29 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 7 8 13 8 13 13 9 10 14 10 14 14 9 11 15 11 15 15 10 11 16 11 16 16 2 3 17 3 17 17 4 18 19 18 19 19 5 20 21 20 21 21 4 22 23 22 23 23 5 24 25 24 25 25 5 26 27 26 27 27 28 29 30 29 30 30 111.4461 108.7263 110.0278 111.8908 108.9357 109.1484 108.0654 108.7101 109.9906 109.9722 108.9821 108.8543 110.2954 109.3691 109.0945 109.7774 109.0867 109.784 109.7108 109.258 109.1392 109.7694 109.1516 109.7549 109.7496 110.709 109.7032 108.4756 109.7239 109.8566 108.327 110.0321 111.0819 109.7109 109.9175 109.651 106.3776 110.0547 110.0041 109.8329 109.9713 109.9822 106.946 110.0348 109.7752 110.7366 109.7384 110.0253 106.4668 110.0575 109.8388 109.9635 109.971 110.0108 106.9493 110.0732 109.9687 109.9676 109.9562 109.9557 106.8673 111.988 111.2354 107.5934 110.9137 107.8595 107.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D111 D112 D113 D114 12 12 12 6 6 6 7 7 7 8 8 8 13 13 13 6 6 6 8 8 8 13 13 13 6 6 6 7 7 7 13 13 13 9 9 9 10 10 10 14 14 14 6 6 6 10 10 10 14 14 14 6 6 6 9 9 9 14 14 14 9 9 9 11 11 11 15 15 15 7 7 7 11 11 11 15 15 15 7 7 7 9 9 9 15 15 15 10 10 10 11 11 11 16 16 16 8 8 8 11 11 11 16 16 16 8 8 8 10 10 10 16 16 16 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 12 12 12 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 2 3 17 28 29 30 1 3 17 1 3 17 1 3 17 4 18 19 4 18 19 4 18 19 5 20 21 5 20 21 5 20 21 1 2 17 1 2 17 1 2 17 4 22 23 4 22 23 4 22 23 5 24 25 5 24 25 5 24 25 2 18 19 2 18 19 2 18 19 3 22 23 3 22 23 3 22 23 5 26 27 5 26 27 5 26 27 2 20 21 2 20 21 2 20 21 3 24 25 3 24 25 3 24 25 4 26 27 4 26 27 4 26 27 59.9984 -178.7617 -60.6106 43.9573 -80.7867 162.3171 60.3309 -60.8969 -179.885 179.5577 58.33 -60.6582 -60.2981 178.4742 59.486 60.0135 -61.936 -179.2661 -59.8944 178.1561 60.826 -177.6803 60.3702 -56.9599 -59.2442 179.4345 61.9799 59.8547 -61.4666 -178.9212 178.3227 57.0014 -60.4532 -60.9312 60.8999 -179.1745 179.8171 -58.3518 61.5738 58.1539 179.985 -60.0894 -60.0174 179.1111 61.8395 59.8633 -61.0082 -178.2798 -179.8008 59.3277 -57.9439 59.2931 -61.9229 -179.3608 -59.7922 178.9918 61.5539 -179.2366 59.5475 -57.8905 -59.3457 63.2927 179.8979 59.896 -177.4656 -60.8605 -179.8551 -57.2167 59.3885 59.3603 -179.746 -62.9184 -59.8862 61.0075 177.8351 179.8657 -59.2406 57.587 -59.6994 61.5923 179.0103 59.7176 -178.9907 -61.5727 -179.9893 -58.6976 58.7204 59.5227 -179.1364 -61.6121 -59.7585 61.5824 179.1067 179.9223 -58.7368 58.7875 -59.5688 61.568 179.1133 59.7047 -179.1585 -61.6131 -179.9773 -58.8404 58.7049 59.6739 -61.6252 -179.0287 -59.6733 179.0276 61.6241 -179.9946 58.7062 -58.6972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 180 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29226 LenC2= 5760 LenP2D= 20626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.53D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00335 0.00930 0.00942 0.00986 0.01065 0.01090 0.01149 0.01229 0.02664 0.02706 0.03806 0.03907 0.03932 0.04548 0.04578 0.04625 0.04629 0.04680 0.04687 0.04709 0.04738 0.04790 0.04972 0.05195 0.05276 0.06018 0.06054 0.06434 0.06780 0.07204 0.07223 0.07543 0.07720 0.07763 0.07790 0.07798 0.07917 0.07981 0.08471 0.08566 0.08672 0.09058 0.09132 0.10116 0.10596 0.11708 0.14615 0.15126 0.15747 0.16055 0.16227 0.24183 0.25055 0.25184 0.25375 0.25648 0.25792 0.26189 0.26271 0.26432 0.28459 0.28562 0.28744 0.29354 0.33249 0.33937 0.33984 0.34008 0.34016 0.34020 0.34026 0.34031 0.34053 0.34076 0.34103 0.34125 0.34154 0.34174 0.34204 0.34295 0.34418 0.35090 0.38278 0.42213 RFO step: Lambda=-1.89577315D-08. 1 2 0.00042078 0.00000025 0.00000014 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 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 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 D111 D112 D113 D114 2.78897 2.75907 2.93717 2.93188 2.93951 2.09436 2.92440 2.93468 2.93721 2.09118 2.93642 2.93569 2.93733 2.09395 2.93511 2.93482 2.93628 2.09410 2.11115 2.09177 2.09525 2.09455 2.09674 2.09512 2.08904 2.09604 2.09438 2.09593 2.09564 2.10114 2.09753 2.08280 1.98417 1.91770 1.88814 1.91549 1.92018 1.91930 1.90270 1.91756 1.89607 1.88986 1.91385 1.91930 1.92692 1.90059 1.91269 1.91118 1.91418 1.91276 1.91236 1.90514 1.90812 1.91241 1.91025 1.91218 1.91567 1.97539 1.86502 1.89229 1.91718 1.90059 1.91251 1.91131 1.91529 1.91494 1.91590 1.92670 1.87948 1.91458 1.91261 1.92431 1.92296 1.92035 1.86861 1.91346 1.91137 1.91200 1.92367 1.92208 1.88096 1.91400 1.92746 1.90880 1.92240 1.92179 1.86895 1.91585 1.92220 1.91911 1.91808 1.91826 1.86991 1.94322 1.96239 1.85200 1.89591 1.90739 1.90176 1.21287 -2.95775 -0.89769 0.92878 -1.20336 3.00242 1.05904 -1.02378 -3.11829 -3.12758 1.07278 -1.02173 -1.05348 -3.13630 1.05237 1.04362 -1.06054 -3.12230 -1.03338 -3.13754 1.08389 -3.12933 1.04969 -1.01206 -1.05845 3.11149 1.05902 1.03656 -1.07669 -3.12916 -3.14065 1.02929 -1.02318 -1.12712 1.02204 3.10929 3.06246 -1.07156 1.01568 0.96933 3.11849 -1.07745 -1.04386 3.12669 1.06721 1.03889 -1.07374 -3.13322 -3.12234 1.04821 -1.01128 1.05235 -1.06934 -3.12180 -1.04357 3.11794 1.06547 3.12225 1.00057 -1.05190 -1.05726 1.04653 3.11577 1.03658 3.14037 -1.07357 3.13470 -1.04469 1.02455 1.05693 -3.12107 -1.04803 -1.03599 1.06919 -3.14096 -3.13601 -1.03083 1.04221 -1.04719 1.06692 3.12365 1.03833 -3.13074 -1.07402 3.13860 -1.03048 1.02625 1.05199 -3.12420 -1.06786 -1.03708 1.06992 3.12626 -3.13719 -1.03020 1.02615 -1.04548 1.07924 3.13654 1.04227 -3.11619 -1.05889 -3.13963 -1.01491 1.04240 1.04562 -1.07097 -3.12470 -1.04029 3.12630 1.07257 -3.13945 1.02714 -1.02659 -0.00003 -0.00003 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 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 -0.00001 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 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00022 -0.00018 -0.00001 0.00004 -0.00002 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00006 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00005 0.00006 0.00000 -0.00003 0.00001 0.00002 -0.00008 -0.00001 -0.00003 0.00009 0.00002 -0.00004 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00012 0.00005 0.00014 -0.00001 -0.00006 0.00001 0.00000 -0.00003 -0.00003 0.00004 0.00001 0.00001 -0.00003 -0.00003 0.00004 0.00005 -0.00004 0.00000 0.00000 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0.00071 0.00068 -0.00039 -0.00033 -0.00037 0.00002 -0.00002 0.00006 0.00005 0.00002 0.00009 0.00008 0.00004 0.00012 0.00000 0.00007 0.00002 -0.00001 0.00006 0.00001 -0.00008 -0.00001 -0.00006 0.00004 0.00010 0.00005 0.00004 0.00010 0.00005 0.00007 0.00014 0.00008 -0.00004 0.00002 -0.00006 -0.00008 -0.00003 -0.00010 -0.00008 -0.00002 -0.00010 -0.00007 -0.00006 -0.00007 -0.00009 -0.00008 -0.00010 0.00001 0.00002 0.00001 0.00005 0.00000 -0.00005 0.00008 0.00004 -0.00001 -0.00001 -0.00006 -0.00011 -0.00004 -0.00013 -0.00007 -0.00006 -0.00015 -0.00009 -0.00003 -0.00012 -0.00006 0.00008 0.00003 0.00003 0.00008 0.00004 0.00004 0.00006 0.00002 0.00002 0.00005 0.00004 0.00000 0.00001 0.00001 -0.00003 0.00003 0.00002 -0.00002 -0.00001 0.00004 -0.00001 0.00002 0.00007 0.00002 -0.00002 0.00003 -0.00002 -0.00003 0.00003 0.00000 -0.00006 -0.00001 -0.00003 -0.00001 0.00004 0.00002 -0.00004 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00023 -0.00021 0.00010 0.00001 -0.00003 0.00003 -0.00005 0.00001 0.00003 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00007 0.00007 -0.00001 0.00002 0.00000 0.00001 -0.00013 0.00003 -0.00004 0.00014 -0.00002 -0.00008 -0.00005 0.00009 0.00003 0.00003 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00008 0.00005 0.00017 0.00000 -0.00010 -0.00003 -0.00001 -0.00009 0.00000 0.00002 0.00002 0.00006 -0.00004 0.00007 0.00004 -0.00005 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00004 0.00004 0.00001 0.00003 0.00000 0.00001 -0.00006 0.00001 0.00002 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00004 0.00005 0.00003 -0.00019 0.00002 0.00005 0.00128 0.00126 0.00134 -0.00057 -0.00039 -0.00051 0.00003 0.00002 0.00012 0.00006 0.00005 0.00016 0.00017 0.00016 0.00026 -0.00001 0.00003 0.00001 -0.00004 0.00000 -0.00002 -0.00020 -0.00016 -0.00018 0.00002 0.00006 -0.00001 0.00004 0.00008 0.00001 0.00009 0.00013 0.00007 0.00007 0.00000 -0.00015 0.00002 -0.00005 -0.00020 0.00006 -0.00001 -0.00016 -0.00006 -0.00006 -0.00010 -0.00012 -0.00012 -0.00016 0.00000 0.00000 -0.00004 0.00008 0.00004 0.00001 0.00011 0.00006 0.00004 -0.00001 -0.00006 -0.00008 -0.00004 -0.00014 -0.00004 -0.00004 -0.00014 -0.00004 -0.00001 -0.00011 -0.00001 0.00008 0.00006 0.00009 0.00007 0.00005 0.00009 0.00005 0.00003 0.00006 0.00006 0.00005 0.00005 0.00004 0.00002 0.00002 0.00004 0.00003 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00001 -0.00004 -0.00001 -0.00005 -0.00007 -0.00002 -0.00004 -0.00006 -0.00001 -0.00003 -0.00004 0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 0.00001 -0.00001 2.78875 2.75885 2.93727 2.93189 2.93948 2.09438 2.92435 2.93468 2.93724 2.09119 2.93641 2.93569 2.93734 2.09396 2.93513 2.93483 2.93630 2.09412 2.11119 2.09177 2.09525 2.09456 2.09675 2.09511 2.08906 2.09605 2.09438 2.09593 2.09565 2.10121 2.09760 2.08279 1.98419 1.91770 1.88815 1.91536 1.92021 1.91926 1.90284 1.91754 1.89599 1.88980 1.91393 1.91933 1.92695 1.90056 1.91270 1.91118 1.91419 1.91275 1.91238 1.90513 1.90814 1.91239 1.91024 1.91217 1.91570 1.97531 1.86507 1.89246 1.91717 1.90049 1.91248 1.91130 1.91520 1.91494 1.91591 1.92672 1.87955 1.91454 1.91268 1.92435 1.92292 1.92032 1.86861 1.91347 1.91135 1.91201 1.92368 1.92204 1.88101 1.91401 1.92750 1.90880 1.92241 1.92173 1.86896 1.91587 1.92216 1.91912 1.91808 1.91825 1.86992 1.94325 1.96245 1.85203 1.89573 1.90741 1.90181 1.21414 -2.95650 -0.89635 0.92821 -1.20375 3.00191 1.05907 -1.02376 -3.11817 -3.12752 1.07283 -1.02157 -1.05332 -3.13615 1.05263 1.04361 -1.06051 -3.12229 -1.03341 -3.13753 1.08387 -3.12953 1.04953 -1.01225 -1.05843 3.11155 1.05901 1.03660 -1.07661 -3.12915 -3.14056 1.02942 -1.02312 -1.12706 1.02204 3.10913 3.06248 -1.07161 1.01549 0.96939 3.11848 -1.07760 -1.04393 3.12663 1.06710 1.03877 -1.07386 -3.13338 -3.12235 1.04821 -1.01132 1.05243 -1.06930 -3.12179 -1.04346 3.11800 1.06551 3.12224 1.00051 -1.05198 -1.05730 1.04638 3.11572 1.03654 3.14023 -1.07361 3.13469 -1.04481 1.02453 1.05701 -3.12101 -1.04794 -1.03592 1.06925 -3.14087 -3.13596 -1.03080 1.04227 -1.04713 1.06697 3.12369 1.03837 -3.13072 -1.07399 3.13864 -1.03045 1.02627 1.05199 -3.12418 -1.06787 -1.03707 1.06995 3.12625 -3.13722 -1.03020 1.02610 -1.04555 1.07922 3.13650 1.04221 -3.11620 -1.05892 -3.13966 -1.01489 1.04239 1.04559 -1.07096 -3.12471 -1.04033 3.12631 1.07256 -3.13948 1.02716 -1.02659 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000005 0.002452 0.000421 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.662233e-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 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 12 6 12 6 7 8 13 6 9 10 14 7 9 11 15 8 10 11 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.4759 1.46 1.5543 1.5515 1.5555 1.1083 1.5475 1.553 1.5543 1.1066 1.5539 1.5535 1.5544 1.1081 1.5532 1.553 1.5538 1.1081 1.1172 1.1069 1.1088 1.1084 1.1095 1.1087 1.1055 1.1092 1.1083 1.1091 1.109 1.1119 1.11 1.1022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 6 7 7 8 6 6 6 9 9 10 7 7 7 9 9 11 8 8 8 10 10 11 1 1 1 2 2 3 2 2 2 4 4 18 2 2 2 5 5 20 3 3 3 4 4 22 3 3 3 5 5 24 4 4 4 5 5 26 1 1 1 28 28 29 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 7 8 13 8 13 13 9 10 14 10 14 14 9 11 15 11 15 15 10 11 16 11 16 16 2 3 17 3 17 17 4 18 19 18 19 19 5 20 21 20 21 21 4 22 23 22 23 23 5 24 25 24 25 25 5 26 27 26 27 27 28 29 30 29 30 30 113.6847 109.8762 108.1823 109.7497 110.0183 109.9678 109.0167 109.8683 108.6366 108.2807 109.6555 109.9678 110.4044 108.8959 109.5892 109.5026 109.6743 109.5933 109.5703 109.1562 109.3273 109.5727 109.4493 109.5599 109.7598 113.1814 106.8578 108.4201 109.8461 108.8957 109.579 109.5103 109.738 109.7179 109.7727 110.3919 107.6865 109.6973 109.5846 110.2548 110.1777 110.0278 107.0635 109.6331 109.5134 109.5498 110.2184 110.127 107.7713 109.664 110.4356 109.3664 110.1453 110.1104 107.0832 109.7699 110.1342 109.9568 109.8977 109.908 107.1379 111.3381 112.4369 106.1116 108.6279 109.2855 108.9628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D110 D111 D112 D113 12 12 12 6 6 6 7 7 7 8 8 8 13 13 13 6 6 6 8 8 8 13 13 13 6 6 6 7 7 7 13 13 13 9 9 9 10 10 10 14 14 14 6 6 6 10 10 10 14 14 14 6 6 6 9 9 9 14 14 14 9 9 9 11 11 11 15 15 15 7 7 7 11 11 11 15 15 15 7 7 7 9 9 9 15 15 15 10 10 10 11 11 11 16 16 16 8 8 8 11 11 11 16 16 16 8 8 8 10 10 10 16 16 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 12 12 12 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 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 2 3 17 28 29 30 1 3 17 1 3 17 1 3 17 4 18 19 4 18 19 4 18 19 5 20 21 5 20 21 5 20 21 1 2 17 1 2 17 1 2 17 4 22 23 4 22 23 4 22 23 5 24 25 5 24 25 5 24 25 2 18 19 2 18 19 2 18 19 3 22 23 3 22 23 3 22 23 5 26 27 5 26 27 5 26 27 2 20 21 2 20 21 2 20 21 3 24 25 3 24 25 3 24 25 4 26 27 4 26 27 4 26 69.4921 -169.4669 -51.4338 53.2152 -68.9474 172.026 60.6785 -58.6583 -178.665 -179.1974 61.4657 -58.541 -60.3601 -179.697 60.2963 59.7949 -60.7644 -178.8943 -59.2082 -179.7676 62.1025 -179.2976 60.1431 -57.9869 -60.6446 178.2753 60.6772 59.3904 -61.6897 -179.2878 -179.9458 58.974 -58.624 -64.5795 58.5587 178.149 175.4658 -61.396 58.1943 55.5384 178.6766 -61.7331 -59.8089 179.1461 61.1464 59.5242 -61.5208 -179.5205 -178.8971 60.0578 -57.9419 60.295 -61.2684 -178.8661 -59.792 178.6446 61.0469 178.8918 57.3284 -60.2693 -60.5767 59.9615 178.5203 59.3919 179.9301 -61.5111 179.6052 -59.8566 58.7022 60.5578 -178.824 -60.0478 -59.3581 61.2602 -179.9637 -179.6804 -59.0621 59.714 -59.9995 61.13 178.9717 59.4922 -179.3783 -61.5366 179.8284 -59.0421 58.7996 60.2746 -179.0036 -61.1836 -59.4202 61.3016 179.1216 -179.7476 -59.0258 58.7941 -59.9017 61.8358 179.7106 59.7177 -178.5448 -60.6701 -179.8873 -58.1498 59.7249 59.9098 -61.3619 -179.032 -59.6043 179.124 61.4539 -179.8773 58.851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:12,11,7,9,8,10,4,5,2,3,6,1/E:(3,4,5,6)(7,8)(9,10)/rA:30OCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.440265 0.000000 2.426004 2.521493 0.000000 3.499417 2.522826 2.522725 0.000000 4.267535 2.524071 2.523973 2.522405 0.000000 1.423774 1.541334 1.542051 2.945265 2.964969 0.000000 2.902237 1.539184 2.950645 1.540014 2.948572 2.503617 0.000000 3.788166 1.541872 2.950370 2.948442 1.538420 2.526043 2.507332 0.000000 2.889986 2.950521 1.539035 1.539989 2.948598 2.503826 2.513226 3.548713 0.000000 3.778444 2.949938 1.541531 2.948769 1.538588 2.525778 3.548710 2.509056 2.507658 0.000000 4.537220 2.950349 2.950040 1.538845 1.539066 3.554363 2.508021 2.507599 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2.197400 3.488801 2.795387 1.108386 4.337283 3.502185 2.787217 5.171130 2.509222 5.022713 4.195247 2.524981 3.738974 3.805082 2.592205 0.000000 4.142336 2.201308 3.365982 3.988841 2.196343 2.763596 3.513943 1.109548 4.335653 2.780642 3.504736 4.570306 2.517782 4.177324 5.034606 2.521781 2.500523 4.360715 3.809261 1.783632 0.000000 3.918109 3.980964 2.188861 2.198419 3.375077 3.500076 3.500734 4.336112 1.108689 2.785544 2.794946 5.358836 5.028591 2.526717 2.526543 4.197591 4.352266 3.775288 4.363058 5.065912 5.059923 0.000000 2.581937 3.351701 2.186940 2.194840 3.983641 2.781522 2.766680 4.324805 1.105471 3.501251 3.506541 3.942735 4.175422 2.512047 2.527736 5.030938 3.808608 2.537771 3.780454 5.051784 5.048385 1.788693 0.000000 4.093358 3.383016 2.202279 3.991777 2.197439 2.774874 4.347987 2.787719 3.511325 1.109179 3.506530 5.062515 4.197389 2.531582 5.035881 2.518919 2.523460 5.058982 5.077954 3.797779 2.576167 3.794498 4.357563 0.000000 4.605153 3.982741 2.187845 3.362449 2.196330 3.485423 4.332456 3.501664 2.779503 1.108296 2.783108 5.877045 5.025819 2.533486 4.181050 2.528085 3.750950 5.041433 5.066876 4.359478 3.794759 2.564495 3.785717 1.783490 0.000000 5.363691 3.364560 3.985900 2.198422 2.194890 4.330494 2.791578 2.783942 3.509716 3.504429 1.109119 6.316964 4.182829 5.037521 2.525783 2.523373 5.023129 3.803543 2.591701 2.576389 3.795252 3.807204 4.361290 4.359826 3.794839 0.000000 5.332945 3.983052 3.372179 2.196026 2.194907 4.331715 3.507498 3.503111 2.793625 2.787070 1.108966 6.567504 5.027747 4.206726 2.521432 2.523248 5.028268 4.356375 3.807724 3.797435 4.358480 2.589228 3.804491 3.795477 2.573644 1.784609 0.000000 2.132926 3.459275 4.048843 5.412893 5.491191 2.694825 4.479625 4.573535 4.948420 5.038115 6.184443 1.111876 3.086456 4.110431 6.262577 6.375970 2.391506 4.215678 5.237819 5.321686 4.394267 5.921886 4.712675 4.894274 5.998465 6.778911 7.008539 0.000000 2.144939 2.883251 4.252646 4.700005 5.355302 2.831293 3.447892 4.298411 4.650436 5.314978 5.676260 1.109963 2.279094 4.656359 5.363666 6.326599 3.116703 2.958752 4.012696 4.778057 4.480686 5.737788 4.305538 5.488008 6.292883 6.068111 6.612319 1.804635 0.000000 2.059037 4.099640 4.468503 5.422318 6.271177 3.368419 4.536261 5.523691 4.872082 5.804819 6.564864 1.102173 3.835531 4.455380 6.020405 7.294583 3.604325 3.861082 5.334772 6.212494 5.658323 5.825715 4.253071 5.947789 6.633648 7.170637 7.326441 1.805697 1.800523 0.000000 1.6000080 0.8184752 0.8109796 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= 155 155 155 156 156 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 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= 5886 NPrTT= 29226 LenC2= 5754 LenP2D= 20528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.60D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 156 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -504.225291809819 -504.276692209465 -0.051400399646 -504.493616909062 -0.216924699597 -504.495858517553 -0.002241608491 -504.497934203404 -0.002075685852 -504.497996399652 -0.000062196247 -504.498016228649 -0.000019828997 -504.497708496619 0.000307732030 -504.497709698881 -0.000001202263 -504.497709684039 0.000000014842 -504.497709786786 -0.000000102747 -504.497709787834 -0.000000001049 -504.497709788247 -0.000000000412 -504.497709788249 -0.000000000002 -504.497709788263 -0.000000000014 -504.497709788 15 5.024923228382e+02 -2.794750293555e+03 9.773177450722e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017051. IVT= 93802 IEndB= 93802 NGot= 2818572288 MDV= 2743490106 LenX= 2743490106 LenY= 2743465329 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.51881041e-02 5.36786982e-01 -2.07054760e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 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 -0.006772670 -0.026060521 0.007521942 0.011520084 0.001416407 0.002667811 -0.000461291 -0.001139824 0.008091435 -0.000823966 -0.000130435 -0.003204293 -0.001356911 -0.000723039 0.001622726 0.021072030 0.005574155 -0.007721378 0.000394631 0.000982343 0.004846424 -0.000722554 -0.001602068 -0.002442520 0.000173165 -0.002911565 0.005169016 -0.002714332 0.002377371 -0.002799129 0.002426163 0.000632855 0.001328943 -0.020399666 -0.000378329 0.006875271 -0.006911996 0.003813345 -0.002221593 -0.004661588 -0.003843123 -0.004501651 0.001634260 -0.001547799 0.007336385 0.006277407 0.002295298 -0.004063875 -0.002020033 0.004997143 -0.012127086 -0.006459269 -0.003052842 0.002151317 0.002870116 0.006839140 0.002666828 0.001870276 0.006193572 0.003321881 -0.001406195 0.002105208 -0.008010612 0.005687891 -0.005338952 -0.000667851 -0.006100709 -0.000924383 0.001483668 -0.001004594 0.001661056 -0.008121095 0.003924673 -0.005870475 0.000500500 0.003304366 0.006551648 0.003303080 0.005358630 -0.005566584 0.000162700 -0.000313755 0.007027743 -0.008503835 0.000783787 0.011134384 0.004008862 -0.005167949 -0.004511728 0.001326128 0.026060521 0.006165419 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -504.506096312603 -504.506105300436 -0.000008987834 -504.506104952976 0.000000347460 -504.506105473344 -0.000000520367 -504.506105476518 -0.000000003174 -504.506105477905 -0.000000001387 -504.506105477931 -0.000000000026 -504.506105477919 0.000000000013 -504.506105478 8 5.017878127814e+02 -2.769875951897e+03 9.653796421949e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017051. IVT= 93802 IEndB= 93802 NGot= 2818572288 MDV= 2743490106 LenX= 2743490106 LenY= 2743465329 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= 12246 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 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 -18.749185 -9.933548 -9.928148 -9.891747 -9.891693 -9.888413 -9.887107 -9.885117 -9.882815 -9.879085 -9.877300 -9.873300 -0.917895 -0.777309 -0.686660 -0.684065 -0.683414 -0.617179 -0.588960 -0.571395 -0.517645 -0.514220 -0.506882 -0.459644 -0.419487 -0.410835 -0.398043 -0.391961 -0.382916 -0.371987 -0.364478 -0.351575 -0.346183 -0.339346 -0.335181 -0.333498 -0.298695 -0.284605 -0.280938 -0.278054 -0.274794 -0.256415 -0.237966 -0.234418 -0.229473 -0.191271 0.062340 0.081377 0.097374 0.107057 0.109822 0.113195 0.116216 0.132739 0.136235 0.139745 0.145378 0.155150 0.162256 0.163764 0.166450 0.177302 0.181848 0.195569 0.200642 0.204239 0.209454 0.212932 0.217260 0.220656 0.226812 0.235803 0.237277 0.238624 0.242272 0.267859 0.275393 0.280427 0.283584 0.288016 0.303222 0.312815 0.318923 0.328560 0.339876 0.358658 0.364239 0.388078 0.402591 0.414283 0.426326 0.436866 0.461991 0.469732 0.476697 0.486093 0.491961 0.501112 0.511374 0.517082 0.524072 0.538454 0.547309 0.553097 0.587678 0.663587 0.681011 0.705076 0.742877 0.763824 0.792459 0.807752 0.837748 0.855626 0.879562 0.910821 0.948735 0.959632 0.993711 1.027422 1.036339 1.045039 1.054080 1.069366 1.074091 1.097030 1.112470 1.120165 1.158258 1.168031 1.183514 1.199862 1.209337 1.228608 1.245332 1.258089 1.288371 1.315677 1.369507 1.380705 1.472448 1.479140 1.498922 1.819858 22.439914 22.532476 22.595709 22.606019 22.611143 22.676391 22.686333 22.691919 22.694316 22.697868 22.711659 41.589829 29.117733 15.959402 15.958713 15.957913 15.959219 15.957837 15.959213 15.957440 15.957476 15.957550 15.957350 15.957303 2.461239 1.291477 1.398920 1.418535 1.444037 1.552465 1.428860 1.537625 1.310538 1.304606 1.397968 1.016817 1.420632 1.051826 1.250974 1.059565 1.134193 1.140882 1.092727 1.109365 1.122183 1.133319 1.105582 1.156493 1.377705 1.320167 1.395213 1.328145 1.254047 1.748860 1.381249 1.356784 1.574067 2.159693 1.750273 1.206902 1.224202 1.044704 1.132124 1.072100 1.144302 1.262667 1.170407 1.188403 0.958435 1.339574 1.606908 1.395078 1.311715 1.272717 1.205156 1.417792 1.296735 1.272900 1.148988 1.427180 1.485478 1.364574 1.515225 1.513913 1.372213 1.564341 1.578877 1.371036 1.384114 1.583551 1.483986 1.378608 1.185925 1.398814 1.316871 1.625215 2.042328 1.664172 1.682382 1.970029 1.749142 2.015142 1.752570 2.336529 2.534434 2.438638 2.343832 1.970409 2.218569 2.333362 2.242659 2.241337 2.161396 2.137414 2.390918 2.289807 2.136525 1.878184 1.313058 1.323881 2.389761 1.810619 1.817803 1.782958 3.004596 2.226129 3.027464 2.877602 3.114368 3.119692 2.910787 3.020023 2.921999 3.015657 3.066841 3.091071 2.922168 2.812033 2.896443 2.753009 2.805283 2.777741 2.812270 2.739811 2.771965 2.883177 2.764905 2.744965 2.770222 2.938427 3.001769 2.879617 3.102627 3.005976 3.064352 5.281367 57.422793 57.392847 57.415314 57.417183 57.415398 57.394598 57.365474 57.396035 57.391886 57.379918 57.390130 105.842380 5.017878127814D+02 PT1011.400S 2017-07-13T15:04:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O C C C C C C C C C C C H H H H H H H H H H H H H H 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0.19840 -0.19928 -0.38387 -0.69418 -0.26494 0.03928 -0.13100 0.11240 0.00394 -0.26086 0.09980 -0.03226 -0.09934 0.03132 0.01747 -0.00800 0.00586 -0.01002 0.01039 0.00942 0.02238 -0.04672 0.02589 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13238 0.85936 0.94103 0.93226 0.96369 1.16388 1.28306 0.18207 0.39453 0.44035 1.17432 0.81410 0.71990 0.59245 0.87436 0.88396 0.85894 0.10785 0.11512 0.01000 1.17432 0.81408 0.72096 0.59648 0.86300 0.88409 0.87106 0.05028 0.12213 0.05723 1.17434 0.81416 0.72026 0.58398 0.85347 0.85513 0.89934 0.03239 0.02621 0.13406 1.17434 0.81417 0.72028 0.58378 0.88603 0.85424 0.86823 0.09965 0.03231 0.05312 1.17449 0.81397 0.73835 0.59276 0.76609 0.88584 0.87617 0.01985 0.03845 0.12586 1.17429 0.81419 0.72023 0.65210 0.89854 0.88922 0.87028 0.15167 0.14738 0.12890 1.17431 0.81418 0.72003 0.65454 0.86311 0.88759 0.90245 0.09016 0.16211 0.19970 1.17429 0.81419 0.72038 0.65120 0.91549 0.87931 0.86456 0.19394 0.14767 0.09835 1.17430 0.81419 0.72017 0.65047 0.87643 0.88488 0.89292 0.13655 0.13119 0.18724 1.17431 0.81420 0.72103 0.64810 0.88104 0.90996 0.86236 0.15758 0.20566 0.08065 1.17436 0.81432 0.74704 0.66868 0.80179 0.87907 0.95014 0.12231 0.16325 0.19889 0.51991 0.27606 0.51720 0.26679 0.51926 0.28614 0.51903 0.28658 0.51743 0.29577 0.51312 0.27434 0.51485 0.29555 0.51433 0.28775 0.51477 0.28873 0.51517 0.29599 0.51280 0.26030 0.51503 0.28578 0.51473 0.28545 0.51513 0.29260 0.51506 0.29079 0.51242 0.29021 0.51416 0.28238 0.51416 0.25422 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O 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 -0.292610 -0.151017 -0.153622 -0.093338 -0.086130 -0.031828 -0.446808 -0.468182 -0.459380 -0.468354 -0.454892 -0.519860 0.204021 0.216003 0.194605 0.194385 0.186808 0.212545 0.189595 0.197922 0.196499 0.188838 0.226903 0.199196 0.199822 0.192276 0.194156 0.197373 0.203455 0.231619 0.00000 2.45519214e-02 5.20340815e-01 -2.53349997e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0624 1.3226 -0.6440 1.4723 -71.1281 -74.6225 -73.5869 -3.8028 1.0027 0.1744 1.9844 -1.5100 -0.4744 -3.8028 1.0027 0.1744 -22.0021 -6.5521 -4.7903 3.7226 5.4640 -1.8887 -1.8621 -1.9298 0.0103 0.7903 -1252.6319 -552.7715 -538.8268 -11.5631 -17.2243 3.7564 8.3927 -6.1900 -3.5350 -317.9608 -314.5680 -184.3770 -1.4877 -2.4459 3.9504 0 -504.5061055 4.953E-9 3.214E-5 1.4753657,-1.1226686,-0.3526971,-2.8273159,0.7454483,0.1296727 C01 [X(C11H18O1)] 0.0245519 0.5203408 -0.25335 @ 0.000021541 0.000007040 -0.000013806 0.000018841 0.000009558 0.000036646 0.000020074 0.000009051 -0.000021345 -0.000005801 -0.000015255 -0.000003453 0.000006614 0.000039638 0.000027590 -0.000035936 -0.000052075 -0.000025752 -0.000018607 -0.000026535 0.000027270 -0.000030297 0.000026320 0.000038499 0.000012893 -0.000016881 -0.000027583 0.000010748 0.000055563 -0.000028509 -0.000006323 0.000009917 0.000018345 0.000007385 -0.000094692 -0.000009802 -0.000039605 -0.000021432 0.000035054 0.000028027 0.000020688 -0.000053540 -0.000009842 -0.000041126 -0.000000018 0.000002510 0.000067129 0.000029533 0.000020073 0.000035388 -0.000013376 -0.000027043 -0.000062031 -0.000005645 -0.000033962 -0.000041366 0.000035891 -0.000017997 0.000023484 0.000062022 -0.000007723 0.000046498 0.000042353 0.000024543 -0.000000418 -0.000051147 0.000009517 -0.000032501 -0.000043323 0.000028059 0.000067462 -0.000008493 0.000037782 0.000058749 -0.000019790 -0.000023457 0.000008715 0.000042505 0.000005281 0.000020624 0.000004894 0.000006592 -0.000001194 -0.000029377 -0.000014340 -0.000033892 -0.000000283 0.000010451 -0.000066425 -0.000045359 148.1171 AuxInfo=1/0/N:12,11,7,9,8,10,4,5,2,3,6,1/E:(3,4,5,6)(7,8)(9,10)/rA:30OCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000140469 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:12,11,7,9,8,10,4,5,2,3,6,1/E:(3,4,5,6)(7,8)(9,10)/rA:30OCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19405.inp" -scrdir="/scratch/" chk=000140469-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 000140469 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 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 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000821 0.000214 0.091630 0.021036 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.402981e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 798.2023781898 156 360 156 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:12,11,7,9,8,10,4,5,2,3,6,1/E:(3,4,5,6)(7,8)(9,10)/rA:30OCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.529809 0.000000 2.428514 2.538466 0.000000 3.599053 2.536140 2.538950 0.000000 4.328626 2.541794 2.540151 2.542486 0.000000 1.475862 1.554284 1.547527 2.980245 2.962436 0.000000 3.020084 1.551486 2.972461 1.553889 2.984182 2.542173 0.000000 3.860318 1.555522 2.971054 2.977402 1.553196 2.518791 2.545398 0.000000 2.936607 2.969585 1.552964 1.553501 2.980200 2.537729 2.528134 3.584642 0.000000 3.797830 2.976488 1.554306 2.976454 1.553038 2.519529 3.588818 2.531290 2.539957 0.000000 4.632218 2.971012 2.975258 1.554367 1.553812 3.579599 2.539726 2.534606 2.540740 2.536389 0.000000 1.460035 3.105149 3.765725 4.752074 5.321115 2.457856 3.782128 4.476236 4.339722 4.959547 5.741561 0.000000 2.797823 1.108287 3.502348 3.504092 3.500718 2.192777 2.193125 2.184360 3.974924 3.974916 3.972804 2.811232 0.000000 2.610385 3.490066 1.106603 3.504590 3.508934 2.166504 3.965382 3.967755 2.193168 2.199949 3.985814 3.930762 4.332252 0.000000 4.362274 3.499674 3.502874 1.108070 3.505615 3.985854 2.189075 3.980304 2.189906 3.978466 2.190371 5.481632 4.351164 4.352254 0.000000 5.377305 3.505620 3.503928 3.507336 1.108149 3.961679 3.987870 2.189432 3.984042 2.189127 2.192388 6.311663 4.344998 4.357588 4.353009 0.000000 2.113816 2.188270 2.191257 3.980524 3.316281 1.117171 3.507218 2.727237 3.509280 2.737264 4.301775 2.641624 2.521775 2.512538 5.032309 4.124432 0.000000 2.675327 2.189144 3.350409 2.191705 3.986294 2.784850 1.106916 3.508261 2.761242 4.325540 3.504326 3.315559 2.529311 4.154705 2.522969 5.034039 3.806887 0.000000 4.025108 2.190256 3.986371 2.201035 3.386665 3.506968 1.108757 2.800007 3.502023 4.345759 2.798391 4.570309 2.516020 5.022984 2.525875 4.209887 4.351271 1.788948 0.000000 4.699918 2.191805 3.982570 3.374147 2.197399 3.488800 2.795387 1.108385 4.337283 3.502185 2.787217 5.171129 2.509221 5.022713 4.195247 2.524981 3.738974 3.805082 2.592205 0.000000 4.142336 2.201308 3.365983 3.988841 2.196343 2.763595 3.513943 1.109548 4.335652 2.780642 3.504735 4.570306 2.517782 4.177324 5.034607 2.521781 2.500523 4.360715 3.809261 1.783632 0.000000 3.918109 3.980964 2.188860 2.198419 3.375077 3.500076 3.500734 4.336112 1.108689 2.785543 2.794946 5.358836 5.028592 2.526717 2.526543 4.197590 4.352266 3.775288 4.363058 5.065911 5.059923 0.000000 2.581937 3.351700 2.186940 2.194841 3.983642 2.781523 2.766680 4.324806 1.105472 3.501251 3.506541 3.942735 4.175423 2.512048 2.527736 5.030938 3.808609 2.537771 3.780453 5.051784 5.048385 1.788694 0.000000 4.093359 3.383017 2.202280 3.991776 2.197440 2.774874 4.347987 2.787719 3.511326 1.109179 3.506530 5.062516 4.197390 2.531582 5.035881 2.518919 2.523460 5.058983 5.077955 3.797779 2.576167 3.794498 4.357564 0.000000 4.605153 3.982741 2.187845 3.362449 2.196330 3.485424 4.332457 3.501664 2.779502 1.108296 2.783109 5.877044 5.025820 2.533485 4.181051 2.528086 3.750950 5.041433 5.066876 4.359478 3.794760 2.564495 3.785717 1.783489 0.000000 5.363691 3.364560 3.985900 2.198421 2.194890 4.330494 2.791578 2.783942 3.509716 3.504430 1.109119 6.316964 4.182829 5.037521 2.525783 2.523373 5.023129 3.803543 2.591701 2.576390 3.795252 3.807204 4.361290 4.359827 3.794839 0.000000 5.332945 3.983052 3.372178 2.196025 2.194908 4.331716 3.507497 3.503111 2.793624 2.787070 1.108966 6.567504 5.027747 4.206726 2.521432 2.523248 5.028269 4.356375 3.807724 3.797435 4.358480 2.589227 3.804491 3.795477 2.573645 1.784609 0.000000 2.132926 3.459275 4.048843 5.412894 5.491192 2.694825 4.479625 4.573536 4.948421 5.038115 6.184443 1.111876 3.086456 4.110431 6.262578 6.375970 2.391506 4.215678 5.237820 5.321685 4.394267 5.921886 4.712675 4.894274 5.998465 6.778911 7.008539 0.000000 2.144940 2.883251 4.252646 4.700005 5.355303 2.831293 3.447892 4.298411 4.650436 5.314979 5.676260 1.109964 2.279094 4.656360 5.363666 6.326599 3.116704 2.958752 4.012696 4.778057 4.480686 5.737788 4.305538 5.488009 6.292883 6.068111 6.612319 1.804635 0.000000 2.059037 4.099640 4.468504 5.422318 6.271177 3.368419 4.536261 5.523691 4.872082 5.804819 6.564864 1.102172 3.835531 4.455381 6.020405 7.294583 3.604326 3.861082 5.334771 6.212493 5.658323 5.825715 4.253071 5.947790 6.633648 7.170637 7.326441 1.805697 1.800522 0.000000 C11H18O 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 0 148.1171 AuxInfo=1/0/N:12,11,7,9,8,10,4,5,2,3,6,1/E:(3,4,5,6)(7,8)(9,10)/rA:30OCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;s1s2s3;s2s4;s2s5;s3s4;s3s5;s4s5;s1;s2;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6000080 0.8184752 0.8109796 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= 5886 NPrTT= 29226 LenC2= 5754 LenP2D= 20528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.60D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 156 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -504.250621333258 -504.297380246990 -0.046758913732 -504.501771617501 -0.204391370511 -504.503613921428 -0.001842303926 -504.506199875027 -0.002585953599 -504.506317543746 -0.000117668719 -504.506340167658 -0.000022623912 -504.506227238621 0.000112929037 -504.506228827370 -0.000001588748 -504.506228764548 0.000000062821 -504.506228911961 -0.000000147412 -504.506228913264 -0.000000001303 -504.506228913702 -0.000000000439 -504.506228913725 -0.000000000023 -504.506228913728 -0.000000000002 -504.506228914 15 5.017870388728e+02 -2.769875233540e+03 9.653795875638e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 402653184 MDV= 327571050 LenX= 327571050 LenY= 327546273 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931943. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.44D-15 1.08D-09 XBig12= 9.91D+01 2.18D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.44D-15 1.08D-09 XBig12= 7.13D+00 5.26D-01. 90 vectors produced by pass 2 Test12= 5.44D-15 1.08D-09 XBig12= 1.49D-02 2.10D-02. 90 vectors produced by pass 3 Test12= 5.44D-15 1.08D-09 XBig12= 3.55D-06 1.84D-04. 41 vectors produced by pass 4 Test12= 5.44D-15 1.08D-09 XBig12= 2.54D-10 1.67D-06. 3 vectors produced by pass 5 Test12= 5.44D-15 1.08D-09 XBig12= 1.40D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 404 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.264 -0.791 103.777 -1.570 -0.298 103.970 182.711 -0.116 174.790 -2.880 -1.404 172.151 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1407.700S 2017-07-13T15:10:26.000+02:00 -18.74917 -9.93355 -9.92815 -9.89176 -9.89172 -9.88841 -9.88711 -9.88515 -9.88282 -9.87910 -9.87731 -9.87330 -0.91789 -0.77733 -0.68666 -0.68407 -0.68341 -0.61718 -0.58896 -0.57139 -0.51765 -0.51422 -0.50688 -0.45967 -0.41949 -0.41084 -0.39805 -0.39197 -0.38291 -0.37198 -0.36448 -0.35157 -0.34619 -0.33933 -0.33517 -0.33350 -0.29869 -0.28460 -0.28093 -0.27805 -0.27479 -0.25641 -0.23797 -0.23442 -0.22947 -0.19127 0.06234 0.08135 0.09737 0.10705 0.10980 0.11320 0.11621 0.13274 0.13623 0.13975 0.14536 0.15514 0.16226 0.16376 0.16645 0.17731 0.18185 0.19557 0.20064 0.20424 0.20944 0.21293 0.21726 0.22065 0.22680 0.23579 0.23728 0.23862 0.24227 0.26786 0.27539 0.28043 0.28358 0.28801 0.30323 0.31282 0.31892 0.32856 0.33988 0.35865 0.36424 0.38808 0.40255 0.41430 0.42632 0.43685 0.46198 0.46971 0.47669 0.48607 0.49196 0.50111 0.51135 0.51703 0.52407 0.53843 0.54730 0.55309 0.58769 0.66357 0.68102 0.70507 0.74269 0.76391 0.79225 0.80768 0.83774 0.85566 0.87953 0.91081 0.94868 0.95961 0.99372 1.02738 1.03635 1.04502 1.05410 1.06934 1.07410 1.09704 1.11248 1.12014 1.15822 1.16803 1.18354 1.19985 1.20933 1.22857 1.24535 1.25807 1.28831 1.31563 1.36954 1.38072 1.47244 1.47914 1.49891 1.81984 22.43991 22.53247 22.59570 22.60601 22.61114 22.67639 22.68632 22.69191 22.69431 22.69786 22.71165 41.58984 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O 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 -0.292703 -0.151861 -0.153279 -0.093520 -0.087542 -0.031700 -0.446346 -0.467452 -0.459964 -0.467927 -0.454137 -0.519848 0.204147 0.216002 0.194638 0.194504 0.186855 0.212525 0.189532 0.197932 0.196476 0.188954 0.226961 0.199198 0.199828 0.192230 0.194091 0.197358 0.203442 0.231605 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.292703 0.052287 0.062723 0.101119 0.106962 0.155155 -0.044289 -0.073044 -0.044049 -0.068901 -0.067816 0.112558 0.00000 1.33919815e-02 5.63125156e-01 -1.35922162e-01 1.21263559e+02 -7.90612040e-01 1.03776800e+02 -1.57040111e+00 -2.97523589e-01 1.03970462e+02 -40.5843 -6.3775 -0.0006 -0.0005 0.0005 24.6561 77.9662 132.8938 181.6844 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 77.6210 132.7637 181.6579 230.8856 285.3907 304.3164 330.3054 360.3945 401.7383 414.2108 425.8757 462.8468 502.8568 626.7573 631.3911 667.4912 757.7742 794.0047 807.3880 812.0099 863.5245 871.3270 878.9965 910.2271 914.9531 959.5086 963.9354 980.2287 1021.3802 1042.6136 1046.4079 1053.5568 1070.7896 1077.6661 1097.8764 1101.6515 1107.5493 1113.2944 1114.4118 1122.6719 1150.9721 1180.3473 1214.0246 1252.2062 1266.5927 1292.6059 1295.2844 1300.5322 1307.3274 1320.2329 1323.7017 1327.9242 1333.7919 1343.3699 1354.0679 1359.6527 1362.4026 1372.2653 1432.4482 1449.8878 1453.0380 1458.4266 1465.0622 1466.2591 1476.6806 1480.7062 2896.7237 2923.9542 2957.8975 2958.9150 2962.8159 2969.6477 2975.0466 2989.0162 2993.6965 2999.0332 3002.6129 3013.6216 3015.4111 3020.3392 3024.6227 3037.1244 3048.6272 3092.3892 2.4515 2.0535 1.5839 2.7579 2.4044 2.1791 3.0640 2.2718 2.9211 1.9390 1.7625 3.3984 4.9495 3.9780 3.8433 3.6404 4.2993 2.9484 2.6523 2.7631 1.5856 1.5600 2.8194 2.3215 2.0921 2.5043 2.1915 2.0554 6.2817 1.7707 3.0694 2.5022 1.5971 1.6559 1.4955 1.5233 1.0826 1.0328 1.0771 1.1201 1.3978 1.2169 1.0417 1.6728 1.6035 1.9355 1.8640 2.0653 2.1530 1.4264 1.3470 1.3242 1.3692 1.4702 1.4145 1.4362 1.5527 1.6133 1.1301 1.0829 1.0852 1.0615 1.0910 1.0907 1.0546 1.0873 1.0828 1.0350 1.0622 1.0617 1.0617 1.0654 1.0643 1.0844 1.0824 1.0953 1.0872 1.1029 1.0868 1.1017 1.1011 1.1010 1.0994 1.0971 0.0087 0.0213 0.0308 0.0866 0.1154 0.1189 0.1970 0.1738 0.2778 0.1960 0.1883 0.4289 0.7374 0.9207 0.9027 0.9556 1.4545 1.0952 1.0187 1.0734 0.6966 0.6978 1.2835 1.1332 1.0319 1.3584 1.1997 1.1636 3.8610 1.1341 1.9802 1.6364 1.0789 1.1330 1.0620 1.0892 0.7824 0.7542 0.7881 0.8318 1.0910 0.9989 0.9046 1.5454 1.5157 1.9053 1.8426 2.0581 2.1680 1.4648 1.3906 1.3758 1.4351 1.5632 1.5281 1.5643 1.6980 1.7900 1.3663 1.3413 1.3499 1.3303 1.3797 1.3815 1.3549 1.4045 5.3532 5.2138 5.4757 5.4765 5.4912 5.5358 5.5499 5.7080 5.7155 5.8045 5.7750 5.9013 5.8224 5.9212 5.9351 5.9836 6.0200 6.1815 3.2567 2.2191 0.9219 6.8797 0.2511 0.0777 0.9467 1.7116 1.2087 0.0825 0.3009 1.1372 4.7157 0.4500 0.7153 0.4356 0.5253 2.1830 1.5361 1.1220 0.5757 0.0481 10.8724 6.5547 0.5524 4.1882 8.9568 6.3685 9.3465 0.6759 65.0869 40.9407 11.9876 1.8332 4.3439 9.6091 0.7544 0.0577 0.2958 0.2939 11.4048 0.6661 2.3847 0.2774 1.0531 0.8384 0.4712 1.8302 0.2833 0.1329 0.5973 0.1095 2.2412 0.5018 3.1948 4.9347 1.3552 11.0090 3.6810 3.0159 3.4271 11.7574 17.5108 16.9812 15.7175 2.3497 62.8526 83.3716 28.0868 25.5837 35.5349 7.4911 27.2472 154.1851 156.9801 32.1543 135.5676 3.0065 40.9405 66.6117 63.9510 33.4840 35.1990 34.3419 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.04 0.10 0.02 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