Gaussian 09 GINC-KIMIK2068 CBGUSER 000186031 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 319.1629609999998 0 1 AuxInfo=1/0/N:21,20,18,19,17,16,14,15,11,10,13,12,9,8,7,6,5,3,4,2,1/E:(3,4)(7,8)(18,19)/CRV:11.3,12.3,13.1,14.1,15.1,20.4/rA:44SP4OOOOO1O1O1CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;;s2;;;s1;s10;s5s8s10;s6s9s11;s3;s4;s5;s6;s14;s15;s16;s17;s10;s11;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24066.inp" -scrdir="/scratch/" chk=000186031.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 000186031 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 32 31 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 3 4 5 5 6 6 8 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 2 10 3 4 7 14 15 12 16 13 17 12 13 11 12 22 13 23 24 18 25 26 19 27 28 20 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 2.1069 1.8356 1.6487 1.6306 1.4721 1.461 1.4603 1.3658 1.4759 1.3729 1.4639 1.2068 1.2077 1.5167 1.5142 1.1246 1.5077 1.1143 1.1227 1.515 1.1086 1.1078 1.5164 1.1107 1.1095 1.5105 1.1021 1.1054 1.5139 1.106 1.1042 1.0961 1.1047 1.0967 1.0969 1.0981 1.1 1.1106 1.0956 1.0958 1.0977 1.1004 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 1 1 1 3 3 4 2 2 12 13 1 1 1 11 11 12 10 10 10 13 13 23 5 5 8 6 6 9 3 3 3 18 18 25 4 4 4 19 19 27 5 5 5 20 20 29 6 6 6 21 21 31 14 14 14 33 33 34 15 15 15 36 36 37 16 16 16 39 39 40 17 17 17 42 42 43 1 2 2 2 2 2 2 3 4 5 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 10 3 4 7 4 7 7 14 15 16 17 11 12 22 12 22 22 13 23 24 23 24 24 8 10 10 9 11 11 18 25 26 25 26 26 19 27 28 27 28 28 20 29 30 29 30 30 21 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 104.4596 99.6966 100.4905 117.3315 106.8068 117.0288 113.36 116.4545 119.4021 118.4136 118.3746 105.8293 102.3258 112.0352 112.5288 111.6076 112.0033 111.2521 110.954 111.1208 109.13 110.0562 104.086 123.4092 107.9404 128.6495 122.6448 107.6057 129.7389 108.1004 101.9692 111.9937 112.3355 112.1768 109.8358 109.91 111.6577 100.1862 112.5495 112.2883 109.6241 104.5782 104.5966 109.0421 114.1443 113.5015 110.311 109.9899 100.6017 108.4213 113.3509 112.8202 110.8823 111.3666 111.8177 111.6604 107.2348 107.8569 106.644 110.9661 111.3563 111.8619 107.6134 107.1297 107.6977 111.436 112.7317 111.7829 105.5729 106.7677 108.1737 111.6029 111.2575 111.4365 107.2274 107.6478 107.4466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 2 2 2 1 4 7 1 3 7 2 2 2 2 2 2 16 16 12 12 12 17 17 13 13 13 1 1 1 12 12 12 22 22 22 1 1 11 11 22 22 10 10 23 23 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 2 2 10 10 10 3 3 3 4 4 4 14 14 14 15 15 15 12 12 16 16 16 13 13 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 3 4 7 11 12 22 14 14 14 15 15 15 18 25 26 19 27 28 8 10 20 29 30 9 11 21 31 32 13 23 24 13 23 24 13 23 24 5 8 5 8 5 8 6 9 6 9 6 9 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 -27.9791 -137.2455 99.4134 144.5787 -97.4131 22.73 141.7662 -114.0776 14.1712 68.6099 -34.9738 -165.3316 -105.2183 136.2273 18.8585 84.6755 -40.9627 -156.9706 12.5117 -167.1716 137.4324 -102.2715 15.72 -0.2196 178.6965 -76.7122 163.4739 47.0782 -47.0361 -168.7354 75.9679 -158.0027 80.2981 -34.9986 75.0868 -46.6125 -161.9091 84.7116 -94.9499 -162.1526 18.1859 -35.4536 144.8849 149.7578 -31.4291 -87.4873 91.3258 26.1451 -155.0417 -177.6754 62.3695 -57.034 -65.9492 174.0957 54.6922 58.3578 -61.5973 178.9992 161.3695 41.5169 -79.0528 -73.5023 166.6451 46.0754 50.7759 -69.0768 170.3535 -39.5281 78.9744 -158.9123 -153.2274 -34.7249 87.3883 79.2032 -162.2943 -40.181 -51.3299 68.3957 -171.7129 60.4035 -179.871 -59.9795 -172.5202 -52.7947 67.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 264 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 79909 LenC2= 14198 LenP2D= 42346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.61D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00011 0.00262 0.00402 0.00563 0.00583 0.00596 0.00637 0.00680 0.00754 0.00861 0.01038 0.01570 0.02009 0.02118 0.02453 0.02913 0.03594 0.04142 0.04375 0.04586 0.05063 0.05121 0.05233 0.05361 0.05484 0.05514 0.05529 0.05578 0.05614 0.05647 0.05677 0.05677 0.05750 0.05774 0.05841 0.05850 0.05895 0.05966 0.07131 0.09255 0.09466 0.11176 0.11226 0.11613 0.11673 0.12494 0.12701 0.13117 0.13568 0.13757 0.13786 0.13856 0.14791 0.15356 0.15710 0.15843 0.15948 0.15986 0.16003 0.16007 0.16008 0.16019 0.16082 0.16236 0.16304 0.16506 0.18931 0.19660 0.20487 0.21086 0.21838 0.22207 0.22362 0.22387 0.23382 0.23500 0.24153 0.24788 0.24902 0.25207 0.25374 0.26172 0.27519 0.29571 0.30467 0.30730 0.30889 0.31002 0.31167 0.31314 0.31558 0.31892 0.32149 0.32494 0.32573 0.32632 0.32752 0.32973 0.33040 0.33084 0.33227 0.33428 0.33459 0.33636 0.33676 0.33812 0.33895 0.33935 0.34034 0.34039 0.34066 0.34145 0.34191 0.34501 0.35373 0.35965 0.37178 0.38544 0.39818 0.44890 0.49993 0.52012 0.59034 0.72319 1.00562 1.01243 RFO step: Lambda=-5.47910879D-06. 1 2 0.00160016 0.00000084 0.00000345 0.00000341 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 4.39346 3.63438 3.28280 3.26026 2.99901 2.83332 2.82987 2.62317 2.83703 2.63067 2.83166 2.36729 2.36785 2.89885 2.87718 2.08441 2.87494 2.09497 2.08287 2.88297 2.08938 2.08732 2.88940 2.09221 2.08420 2.88072 2.08801 2.08756 2.89292 2.08132 2.08652 2.09076 2.08440 2.08507 2.09124 2.08547 2.08338 2.08516 2.08755 2.08874 2.08544 2.08427 2.08971 1.74702 1.75658 1.75820 2.10359 1.84555 2.02317 1.94184 2.08724 2.11968 2.03741 2.03662 1.88676 1.88781 1.83020 1.95859 1.95049 1.94343 1.95697 1.89315 1.96127 1.88492 1.92185 1.84016 2.16731 1.91910 2.19667 2.16168 1.92136 2.19976 1.87122 1.86454 1.90473 1.95446 1.95813 1.90755 1.94062 1.91189 1.79569 1.95204 1.95308 1.90404 1.86289 1.88621 1.87572 1.97852 1.96220 1.89399 1.93184 1.80512 1.89244 1.95779 1.94523 1.92567 1.91369 1.92953 1.93345 1.89402 1.89055 1.90173 1.90968 1.93139 1.93385 1.88888 1.89281 1.90626 1.92431 1.93942 1.91217 1.89985 1.90193 1.88538 1.93585 1.93560 1.91373 1.90267 1.88792 1.88678 -0.55726 -2.45022 1.69144 2.68740 -1.47115 0.60429 2.39845 -2.06132 0.09884 1.00603 -0.81620 -3.02671 -2.52019 1.66499 -0.39548 1.58445 -0.58201 -2.60537 0.15388 -2.97329 3.03603 -1.11343 0.92742 -0.04160 3.07161 -1.48967 2.69348 0.64908 -1.37138 2.83183 0.80446 2.83143 0.75146 -1.27592 0.63399 -1.44599 2.80982 1.29796 -1.82891 -2.90547 0.25085 -0.70419 2.45213 2.73297 -0.43777 -1.46541 1.64704 0.53548 -2.63526 -3.04167 1.15398 -0.95599 -1.00195 -3.08948 1.08373 1.15062 -0.93691 -3.04689 3.02295 0.94314 -1.17406 -1.11672 3.08666 0.96946 1.02570 -1.05411 3.11188 -0.97549 1.13259 -3.06857 -3.05006 -0.94199 1.14004 1.07696 -3.09816 -1.01613 -0.97234 1.14452 -3.05629 1.03399 -3.13234 -1.04996 -3.08001 -0.96316 1.11922 -0.00008 -0.00011 0.00005 -0.00003 -0.00001 0.00004 -0.00002 -0.00002 -0.00003 0.00004 -0.00001 0.00006 0.00002 -0.00005 -0.00008 0.00001 -0.00005 -0.00002 -0.00001 -0.00004 0.00004 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00053 -0.00013 0.00006 -0.00008 0.00004 0.00012 -0.00001 0.00035 0.00003 0.00004 -0.00004 0.00011 -0.00017 0.00000 0.00012 -0.00002 -0.00005 -0.00009 0.00001 0.00006 0.00001 0.00004 -0.00003 0.00010 -0.00020 0.00010 -0.00003 0.00005 -0.00002 -0.00014 0.00004 0.00013 -0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00008 0.00003 0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00008 -0.00002 -0.00004 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00007 -0.00009 -0.00007 0.00004 0.00016 0.00002 -0.00014 -0.00011 -0.00001 -0.00003 0.00008 -0.00010 -0.00020 -0.00011 -0.00018 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0.00016 -0.00001 -0.00009 -0.00005 0.00011 -0.00001 0.00009 -0.00005 0.00010 0.00004 -0.00003 -0.00005 -0.00003 -0.00002 -0.00006 -0.00013 0.00015 -0.00001 0.00007 -0.00002 0.00004 -0.00011 0.00001 0.00001 0.00005 0.00001 -0.00006 0.00004 0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00001 -0.00004 0.00002 0.00001 0.00003 0.00030 0.00008 0.00008 -0.00034 -0.00020 -0.00046 0.00018 0.00032 0.00054 -0.00067 -0.00077 -0.00090 -0.00068 -0.00095 -0.00083 -0.00167 -0.00153 -0.00146 0.00079 0.00057 -0.00044 -0.00053 -0.00056 0.00025 0.00042 -0.00018 -0.00020 -0.00017 -0.00066 -0.00076 -0.00072 -0.00080 -0.00089 -0.00086 -0.00065 -0.00075 -0.00071 -0.00064 -0.00087 -0.00053 -0.00075 -0.00048 -0.00071 0.00034 0.00051 0.00042 0.00059 0.00037 0.00054 -0.00080 -0.00067 -0.00066 -0.00048 -0.00035 -0.00034 -0.00062 -0.00049 -0.00048 0.00002 0.00005 0.00011 -0.00027 -0.00023 -0.00018 -0.00013 -0.00010 -0.00004 0.00087 0.00089 0.00090 0.00100 0.00102 0.00102 0.00100 0.00102 0.00102 0.00008 0.00010 0.00012 0.00017 0.00018 0.00020 0.00008 0.00009 0.00011 0.00002 -0.00007 0.00005 -0.00005 0.00003 0.00006 -0.00010 -0.00001 0.00007 0.00006 0.00000 0.00005 0.00003 0.00000 0.00005 0.00000 -0.00003 -0.00002 -0.00003 -0.00010 0.00003 0.00000 -0.00003 -0.00001 0.00002 0.00008 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00016 0.00006 -0.00034 0.00012 -0.00002 0.00008 -0.00035 0.00006 -0.00008 -0.00001 0.00001 0.00001 -0.00001 -0.00007 0.00017 -0.00010 0.00004 -0.00001 -0.00004 0.00004 -0.00003 0.00000 -0.00001 0.00006 -0.00005 -0.00006 0.00002 0.00004 0.00001 0.00014 -0.00006 0.00014 -0.00002 -0.00020 -0.00018 -0.00017 0.00007 0.00009 0.00019 -0.00002 -0.00002 -0.00010 0.00013 -0.00007 0.00012 -0.00004 0.00009 0.00002 -0.00004 -0.00004 -0.00001 -0.00001 -0.00006 -0.00015 0.00018 0.00000 0.00007 -0.00005 0.00009 -0.00011 -0.00004 0.00002 0.00002 0.00002 -0.00004 0.00004 0.00001 0.00002 0.00001 -0.00004 -0.00003 0.00002 -0.00003 0.00001 0.00001 0.00002 0.00022 0.00004 0.00010 -0.00005 -0.00012 -0.00024 0.00062 0.00077 0.00095 -0.00027 -0.00049 -0.00059 -0.00005 -0.00030 -0.00011 -0.00129 -0.00116 -0.00111 0.00056 0.00057 -0.00130 -0.00145 -0.00149 0.00034 0.00048 -0.00031 -0.00032 -0.00030 0.00048 0.00042 0.00045 0.00051 0.00044 0.00047 0.00057 0.00050 0.00053 0.00028 0.00029 0.00026 0.00027 0.00034 0.00035 -0.00047 -0.00034 -0.00044 -0.00030 -0.00043 -0.00029 -0.00101 -0.00089 -0.00085 -0.00076 -0.00063 -0.00060 -0.00093 -0.00081 -0.00077 -0.00017 -0.00018 -0.00011 -0.00045 -0.00046 -0.00039 -0.00027 -0.00028 -0.00021 0.00100 0.00102 0.00101 0.00119 0.00120 0.00119 0.00120 0.00122 0.00121 0.00015 0.00015 0.00018 0.00021 0.00021 0.00023 0.00015 0.00016 0.00018 4.39348 3.63431 3.28285 3.26021 2.99904 2.83339 2.82977 2.62316 2.83710 2.63073 2.83166 2.36735 2.36788 2.89884 2.87724 2.08440 2.87491 2.09495 2.08285 2.88288 2.08941 2.08732 2.88937 2.09220 2.08422 2.88081 2.08800 2.08755 2.89293 2.08132 2.08653 2.09075 2.08441 2.08506 2.09123 2.08547 2.08341 2.08517 2.08757 2.08874 2.08544 2.08427 2.08971 1.74702 1.75674 1.75825 2.10326 1.84567 2.02315 1.94192 2.08689 2.11974 2.03733 2.03661 1.88677 1.88783 1.83020 1.95851 1.95066 1.94332 1.95701 1.89314 1.96122 1.88496 1.92182 1.84016 2.16730 1.91916 2.19662 2.16163 1.92138 2.19980 1.87123 1.86468 1.90467 1.95459 1.95810 1.90735 1.94045 1.91172 1.79576 1.95213 1.95327 1.90402 1.86286 1.88611 1.87585 1.97846 1.96231 1.89394 1.93194 1.80513 1.89240 1.95775 1.94522 1.92566 1.91363 1.92938 1.93363 1.89402 1.89062 1.90169 1.90977 1.93128 1.93381 1.88890 1.89283 1.90628 1.92426 1.93946 1.91218 1.89987 1.90194 1.88534 1.93581 1.93562 1.91370 1.90268 1.88793 1.88680 -0.55703 -2.45017 1.69153 2.68735 -1.47127 0.60405 2.39907 -2.06055 0.09979 1.00576 -0.81669 -3.02730 -2.52025 1.66470 -0.39559 1.58316 -0.58317 -2.60648 0.15444 -2.97272 3.03473 -1.11488 0.92593 -0.04126 3.07209 -1.48998 2.69315 0.64878 -1.37089 2.83225 0.80490 2.83194 0.75189 -1.27545 0.63456 -1.44548 2.81035 1.29824 -1.82862 -2.90521 0.25112 -0.70385 2.45248 2.73250 -0.43810 -1.46585 1.64674 0.53506 -2.63555 -3.04268 1.15310 -0.95684 -1.00271 -3.09012 1.08313 1.14969 -0.93772 -3.04766 3.02278 0.94295 -1.17417 -1.11717 3.08619 0.96906 1.02543 -1.05439 3.11166 -0.97448 1.13360 -3.06756 -3.04887 -0.94078 1.14123 1.07816 -3.09693 -1.01492 -0.97218 1.14468 -3.05611 1.03420 -3.13213 -1.04973 -3.07986 -0.96300 1.11940 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000528 0.000068 0.006263 0.001600 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.476216e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 2 3 4 5 5 6 6 8 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 2 10 3 4 7 14 15 12 16 13 17 12 13 11 12 22 13 23 24 18 25 26 19 27 28 20 29 30 21 31 32 33 34 35 36 37 38 39 40 41 42 43 44 2.3249 1.9232 1.7372 1.7253 1.587 1.4993 1.4975 1.3881 1.5013 1.3921 1.4984 1.2527 1.253 1.534 1.5225 1.103 1.5214 1.1086 1.1022 1.5256 1.1057 1.1046 1.529 1.1072 1.1029 1.5244 1.1049 1.1047 1.5309 1.1014 1.1041 1.1064 1.103 1.1034 1.1066 1.1036 1.1025 1.1034 1.1047 1.1053 1.1036 1.103 1.1058 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 2 1 1 1 3 3 4 2 2 12 13 1 1 1 11 11 12 10 10 10 13 13 23 5 5 8 6 6 9 3 3 3 18 18 25 4 4 4 19 19 27 5 5 5 20 20 29 6 6 6 21 21 31 14 14 14 33 33 34 15 15 15 36 36 37 16 16 16 39 39 40 17 17 17 42 42 43 1 2 2 2 2 2 2 3 4 5 6 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 10 3 4 7 4 7 7 14 15 16 17 11 12 22 12 22 22 13 23 24 23 24 24 8 10 10 9 11 11 18 25 26 25 26 26 19 27 28 27 28 28 20 29 30 29 30 30 21 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 100.0966 100.6449 100.7373 120.5269 105.7422 115.919 111.2592 119.5899 121.4486 116.7347 116.6897 108.1033 108.1637 104.863 112.2188 111.7549 111.3501 112.1262 108.4694 112.3723 107.9979 110.1137 105.4333 124.1778 109.9566 125.8599 123.8554 110.0857 126.0367 107.2129 106.83 109.1332 111.9822 112.1924 109.2946 111.1896 109.5432 102.8853 111.8435 111.9032 109.0934 106.7356 108.0719 107.4708 113.3611 112.4255 108.5174 110.6865 103.4256 108.429 112.1728 111.4535 110.3331 109.6463 110.5539 110.7783 108.5192 108.3205 108.9614 109.4165 110.6606 110.8012 108.225 108.4502 109.2207 110.2547 111.1208 109.5591 108.8534 108.9724 108.0241 110.9158 110.9017 109.6486 109.0151 108.17 108.1043 -DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 10 2 2 2 1 4 7 1 3 7 2 2 2 2 2 2 16 16 12 12 12 17 17 13 13 13 1 1 1 12 12 12 22 22 22 1 1 11 11 22 22 10 10 23 23 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 31 31 31 32 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 6 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 2 2 10 10 10 3 3 3 4 4 4 14 14 14 15 15 15 12 12 16 16 16 13 13 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 3 4 7 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-0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1629609999998 AuxInfo=1/0/N:21,20,18,19,17,16,14,15,11,10,13,12,9,8,7,6,5,3,4,2,1/E:(3,4)(7,8)(18,19)/CRV:11.3,12.3,13.1,14.1,15.1,20.4/rA:44SP4OOOOO1O1O1CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;;;s2;;;s1;s10;s5s8s10;s6s9s11;s3;s4;s5;s6;s14;s15;s16;s17;s10;s11;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.106858 0.000000 2.885692 1.648711 0.000000 2.889383 1.630557 2.632792 0.000000 3.144560 3.513309 3.529103 5.093269 0.000000 3.825042 5.559753 5.531612 5.712022 5.863472 0.000000 3.074761 1.472139 2.662970 2.594122 3.518932 6.817556 0.000000 3.386708 4.836251 5.060159 6.131094 2.266452 4.869034 5.133847 0.000000 3.008042 3.990169 3.635726 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AuxInfo=1/0/N:21,20,17,16,11,10,13,12,9,8,6,5,1;18,19,14,15,7,3,4,2/E:;(1,2)(3,4)(6,7)/CRV:7.3,8.3,9.1,10.1,13.1;5.1/rA:44S1POOOOO1O1O1CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;;s1;s10;s5s8s10;s6s9s11;s3;s4;s5;s6;s14;s15;s16;s17;s10;s11;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324918 0.000000 3.148836 1.737185 0.000000 3.142661 1.725254 2.760541 0.000000 3.239637 3.326546 3.352902 5.026307 0.000000 4.320362 6.134636 5.842842 6.540793 6.058547 0.000000 3.416448 1.587009 2.818957 2.735073 3.372970 7.510832 0.000000 3.670637 4.975190 5.113916 6.458915 2.334504 5.179072 5.301412 0.000000 3.713345 4.712947 3.923664 5.176950 5.038046 2.334834 6.169678 5.078389 0.000000 1.923231 3.266772 3.148162 4.506061 2.384891 3.712221 4.255027 2.474278 2.912447 0.000000 2.808106 4.609236 4.417711 5.568103 3.736293 2.388950 5.719095 2.880915 2.475375 1.534005 0.000000 2.800460 3.813609 3.862307 5.341961 1.388123 4.921182 4.258845 1.252717 4.329224 1.522540 2.537258 0.000000 3.409127 4.973279 4.523043 5.564995 4.863511 1.392091 6.340779 4.373603 1.253011 2.534896 1.521353 3.866946 0.000000 4.445057 2.799653 1.499330 3.895348 3.547697 7.032894 3.176488 5.632749 5.004534 4.116731 5.445962 4.426105 5.658848 0.000000 3.516792 2.813341 3.220100 1.497503 5.839872 5.893626 4.131856 6.994105 4.534576 4.737788 5.468747 5.897277 5.066666 4.510556 0.000000 4.461426 4.408895 4.625028 6.108040 1.501290 7.371912 3.936980 2.789809 6.508277 3.781791 4.993935 2.460844 6.252458 4.521922 7.105457 0.000000 5.439028 7.013511 6.569322 7.151206 7.321681 1.498449 8.498895 6.628485 2.779663 4.969319 3.787614 6.282200 2.461124 7.757875 6.226126 8.699770 0.000000 5.059609 3.984168 2.435003 5.154289 3.692842 6.781033 4.491342 5.480030 4.703181 4.134791 5.238815 4.389225 5.400769 1.525604 5.513581 4.678004 7.466069 0.000000 4.695777 3.600030 3.342473 2.497122 6.496642 6.545812 4.831231 7.862323 4.805388 5.511108 6.247402 6.688353 5.644267 4.321961 1.529006 7.787830 6.655888 5.222267 0.000000 5.183688 4.409502 4.616023 6.041696 2.428112 8.477986 3.517395 4.273040 7.304260 4.778484 6.162022 3.720929 7.258942 4.144636 7.207637 1.524412 9.713860 4.537951 7.732579 0.000000 6.554341 7.991301 7.277325 8.276124 7.921391 2.491903 9.448740 7.166652 3.359044 5.706221 4.481517 6.894532 3.226289 8.274053 7.370011 9.264416 1.530866 7.709777 7.587108 10.296414 0.000000 2.450258 3.031698 2.358177 4.256812 2.542543 4.011854 4.135029 3.280314 2.531431 1.103020 2.196381 2.181193 2.653054 3.253582 4.407047 4.033976 5.044273 3.148130 4.898958 4.774305 5.647677 0.000000 3.777982 5.406896 5.028271 6.516916 3.883369 2.831229 6.390030 2.673291 3.011063 2.158631 1.108610 2.642478 2.141444 5.832485 6.464809 4.989216 4.175841 5.363078 7.129977 6.254264 4.519649 2.673867 0.000000 2.881766 5.024096 5.167111 5.877115 4.226737 2.471869 6.055099 2.967198 3.299795 2.203440 1.102209 2.930481 2.163946 6.279384 5.807043 5.328553 3.957929 6.218957 6.783116 6.582865 4.829574 3.105408 1.759042 0.000000 5.199042 3.297031 2.104852 3.963233 4.622066 7.742206 3.620424 6.720015 5.605891 5.082086 6.359426 5.500655 6.398679 1.105654 4.499461 5.532784 8.319154 2.193793 4.000183 4.981573 8.838350 4.185750 6.802875 7.190126 0.000000 4.541648 2.802748 2.133933 4.121737 3.132283 7.595798 2.614418 5.410823 5.749697 4.305749 5.762630 4.267851 6.228961 1.104562 5.037267 3.809982 8.466271 2.195569 5.062355 3.181007 9.036796 3.650022 6.116886 6.496627 1.802664 0.000000 2.868700 2.889808 3.149337 2.139517 5.444792 4.789760 4.397063 6.299004 3.563422 3.965388 4.494996 5.267670 4.009081 4.593212 1.107151 6.803913 5.161902 5.363571 2.196216 7.131868 6.339970 3.718943 5.513417 4.819074 4.798662 5.167712 0.000000 4.101807 3.609892 4.279231 2.048302 6.697558 6.403582 4.757060 7.726306 5.338243 5.556443 6.180042 6.699212 5.759266 5.548855 1.102910 7.902522 6.657681 6.605454 2.193724 8.007787 7.911451 5.362500 7.230510 6.362065 5.490735 5.998265 1.800292 0.000000 5.209711 5.336066 5.309142 7.052539 2.122238 7.555058 4.984167 2.755209 6.775462 4.179010 5.182856 2.753861 6.476241 5.097119 7.948773 1.104925 8.892315 4.933282 8.560730 2.209179 9.296683 4.413995 4.936440 5.560500 6.135925 4.471592 7.564323 8.791917 0.000000 4.398568 4.652465 5.210310 6.257501 2.114242 7.476605 4.111654 2.709264 6.899794 4.020854 5.122773 2.668098 6.483535 5.326326 7.298787 1.104690 8.871710 5.630009 8.164203 2.197500 9.550747 4.519588 5.195309 5.227272 6.313462 4.606136 6.978146 7.981080 1.793463 0.000000 5.916063 7.651079 7.397968 7.673345 8.046362 2.055426 9.120082 7.185441 3.765457 5.668762 4.424502 6.940103 3.279954 8.661359 6.718711 9.382678 1.101386 8.462928 7.274499 10.446155 2.197557 5.886521 4.855029 4.333985 9.221406 9.325620 5.660681 6.994280 9.603534 9.445459 0.000000 5.221276 6.523952 6.031561 6.472220 7.281078 2.123802 8.070750 6.933198 2.459218 4.959037 4.054705 6.395775 2.585150 7.251664 5.411530 8.726196 1.104137 7.067855 5.717130 9.598719 2.190685 4.866106 4.611401 4.351967 7.695022 8.033198 4.403578 5.833028 9.016834 8.950958 1.810328 0.000000 6.100622 4.870556 3.404128 6.021671 4.384929 7.812357 5.131569 6.233151 5.731322 5.151962 6.250212 5.220629 6.442508 2.164841 6.448735 5.107729 8.469195 1.106382 6.029917 4.740205 8.608438 4.206165 6.273390 7.235488 2.515709 2.573045 6.390115 7.528933 5.255004 6.138601 9.488813 8.077008 0.000000 4.703796 4.059652 2.733762 5.453426 2.904294 6.307543 4.539079 4.506405 4.460424 3.473129 4.546146 3.507895 4.939541 2.173871 5.863480 3.890846 7.152459 1.103018 5.819543 4.030589 7.369853 2.613933 4.529594 5.515324 3.105874 2.508122 5.549380 6.940469 4.012933 4.858085 8.130801 6.909467 1.793309 0.000000 5.240787 4.357196 2.642717 5.274756 4.419849 6.343494 5.161518 5.935873 4.128360 4.287574 5.155869 4.852456 5.011661 2.176975 5.328001 5.564743 6.837593 1.103373 4.858267 5.570934 6.989745 3.201890 5.300403 6.194642 2.560939 3.107984 5.105383 6.428554 5.788721 6.465816 7.871744 6.374606 1.791355 1.795825 0.000000 5.325129 4.576401 4.227881 3.446383 7.332204 6.477092 5.889246 8.506221 4.851003 6.075474 6.581024 7.377626 5.744739 5.229382 2.165062 8.687283 6.340481 5.943784 1.106636 8.727414 7.245432 5.475051 7.463310 7.097207 4.907186 6.051892 2.556396 2.521357 9.411414 9.056261 6.905620 5.315731 6.756745 6.529705 5.411081 0.000000 5.431607 3.976929 3.865880 2.715214 7.045836 7.628835 4.921212 8.603092 5.873018 6.349989 7.213424 7.403091 6.703080 4.598211 2.178643 8.224678 7.755566 5.664980 1.103584 7.977787 8.683995 5.732292 8.090609 7.733436 4.062485 5.234263 3.109974 2.549013 9.054294 8.602943 8.354864 6.809308 6.343014 6.369217 5.406568 1.790654 0.000000 4.590458 3.390218 2.623662 2.821365 5.916076 6.309302 4.637166 7.376654 4.306808 5.038084 5.837313 6.170884 5.261532 3.458783 2.179583 7.229043 6.476976 4.209367 1.102477 7.162560 7.243203 4.260825 6.606632 6.522172 3.145209 4.332798 2.521956 3.107351 7.918754 7.730896 7.231368 5.587958 4.999517 4.867654 3.783544 1.792299 1.798452 0.000000 4.748338 3.674248 4.170309 5.197243 2.634201 8.439276 2.543363 4.649224 7.210812 4.742641 6.214754 3.927073 7.218955 3.830118 6.470311 2.169333 9.629843 4.584345 7.044356 1.103419 10.343974 4.725182 6.496941 6.590028 4.556884 2.811713 6.515313 7.202131 3.112661 2.555584 10.325464 9.420096 4.889197 4.267099 5.579032 8.080268 7.203201 6.582803 0.000000 5.602621 4.616488 4.425110 6.236734 2.723335 8.610982 3.875993 4.721513 7.212026 4.977364 6.357734 4.059614 7.320474 3.639605 7.311265 2.181230 9.758933 3.828589 7.624244 1.104685 10.219494 4.741812 6.376865 6.939027 4.433024 2.715561 7.257237 8.200563 2.536454 3.114642 10.576245 9.599976 3.837875 3.401220 4.909900 8.602675 7.854915 6.931797 1.796010 0.000000 6.123358 5.394516 5.700099 6.973143 3.398881 9.440613 4.335100 4.921192 8.366608 5.763482 7.089478 4.581899 8.261863 5.170528 8.205043 2.161879 10.718910 5.541844 8.758297 1.105312 11.293861 5.836201 7.123445 7.432563 5.939132 4.159481 8.160982 8.956737 2.583086 2.523986 11.424185 10.644171 5.622720 5.034313 6.599032 9.772588 8.947987 8.216651 1.797853 1.788198 0.000000 6.952561 8.566594 7.915774 8.987466 8.127457 2.724428 9.953907 7.075522 4.036062 5.973530 4.600242 6.996102 3.621114 8.878647 8.185898 9.375920 2.183492 8.247363 8.508984 10.519282 1.103565 6.056015 4.442401 4.822601 9.533559 9.563587 7.121430 8.727490 9.311647 9.609887 2.550588 3.107416 9.125958 7.778832 7.608544 8.234129 9.610223 8.145572 10.651394 10.484371 11.464455 0.000000 6.401768 7.607342 6.693051 8.003573 7.423093 2.802313 9.036219 6.873552 2.897865 5.352255 4.294185 6.509375 3.049120 7.552110 7.160258 8.773038 2.182848 6.858895 7.229910 9.730373 1.102950 5.119432 4.234421 4.877495 8.103129 8.352547 6.178971 7.828664 8.764187 9.175007 3.111172 2.515777 7.699161 6.548448 6.094791 6.953276 8.308328 6.744284 9.823151 9.552964 10.740236 1.796528 0.000000 7.438775 8.780536 8.030740 8.908766 8.934647 3.445833 10.283662 8.259634 4.169919 6.708249 5.535837 7.948607 4.204178 9.026801 7.870208 10.305535 2.169068 8.471914 7.969814 11.290225 1.105825 6.584909 5.618550 5.863388 9.498118 9.853234 6.888109 8.342713 10.357610 10.607179 2.538222 2.554736 9.343703 8.227528 7.666836 7.486092 9.047890 7.681817 11.302079 11.181271 12.306328 1.789359 1.788119 0.000000 0.2897480 0.1827352 0.1403048 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= 259 260 260 260 260 MxSgAt= 44 MxSgA2= 44. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 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= 16290 NPrTT= 79909 LenC2= 13964 LenP2D= 41105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.82D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 260 260 261 261 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1734.79779012180 -1734.40963121858 0.388158903223 -1735.17671105323 -0.767079834651 -1735.40469807670 -0.227987023472 -1735.50080434083 -0.096106264127 -1735.51184867001 -0.011044329187 -1735.51275347007 -0.000904800051 -1735.51327450843 -0.000521038367 -1735.51330989283 -0.000035384398 -1735.51331319463 -0.000003301799 -1735.51352300026 -0.000209805627 -1735.51352302713 -0.000000026870 -1735.51352358136 -0.000000554235 -1735.51352566425 -0.000002082891 -1735.51352571006 -0.000000045806 -1735.51352571405 -0.000000003994 -1735.51352571526 -0.000000001206 -1735.51352571526 -0.000000000006 -1735.51352571538 -0.000000000119 -1735.51352572 19 1.730709517077e+03 -8.765336614677e+03 2.961901203273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243854 IEndB= 243854 NGot= 402653184 MDV= 402500227 LenX= 402500227 LenY= 402425802 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.07384687e-01 -5.70865191e-01 1.54722168e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 15 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025542473 0.001192160 -0.042129973 0.064320688 -0.026588149 0.015090092 0.005474674 -0.005596886 0.024738031 -0.011042379 -0.026758185 -0.017611937 -0.008812793 -0.005830483 0.006533903 0.009282610 0.015586703 -0.007074089 -0.107246590 0.063168520 -0.035845111 0.045085886 0.040538552 -0.034077166 -0.037443381 -0.051177550 0.026121682 0.005459117 0.008074467 0.022580428 0.012792724 0.016269972 0.000001922 -0.023771927 -0.029907543 0.037294133 0.038329525 0.043015340 -0.013518841 -0.004833904 -0.004595283 0.023471289 0.009069562 -0.019908135 -0.009513264 0.000643573 0.003166486 0.000533482 0.005049201 -0.000254147 -0.009419289 -0.004035329 0.011430109 -0.000119445 -0.000350797 -0.003538248 0.010328272 -0.012410252 -0.006204065 -0.008364868 0.001435922 -0.006116628 0.009068054 0.001248812 0.001477517 -0.017650692 -0.003323823 -0.002739633 -0.001417223 -0.006656834 -0.008475378 0.006190349 -0.005862785 0.004296758 0.001348298 0.002091707 0.000035911 -0.000652457 -0.004048391 -0.001000209 -0.000099639 0.003946844 -0.001741241 0.006799576 -0.001793999 0.005777498 -0.002798564 -0.000360593 0.000166209 0.001887900 -0.000292555 -0.007753545 0.001081978 0.001447760 -0.002604735 -0.000237822 -0.005236671 -0.000605200 0.005703327 -0.001085994 -0.005343551 0.001208418 0.004181950 -0.002486590 0.003529317 0.003636803 -0.005183577 -0.000109149 -0.003550477 -0.001897797 -0.003375532 0.001276827 0.002138538 -0.000152702 0.002778372 0.004083818 0.000752652 -0.002530491 0.001270784 0.005437600 -0.002335048 0.006361083 -0.002133491 0.003608050 0.003753899 -0.000804906 -0.002348889 -0.000837945 -0.000003976 0.002670820 -0.004659621 -0.002590568 0.107246590 0.018795892 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1735.57911966350 -1735.57921444995 -0.000094786457 -1735.57920948793 0.000004962025 -1735.57933489027 -0.000125402344 -1735.57933601800 -0.000001127730 -1735.57933532943 0.000000688574 -1735.57933661593 -0.000001286501 -1735.57933674887 -0.000000132944 -1735.57933675807 -0.000000009200 -1735.57933675891 -0.000000000839 -1735.57933675911 -0.000000000200 -1735.57933675916 -0.000000000043 -1735.57933676 12 1.728714769510e+03 -8.542676012393e+03 2.851988671924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243854 IEndB= 243854 NGot= 402653184 MDV= 402500227 LenX= 402500227 LenY= 402425802 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V -88.107774 -76.503949 -18.813292 -18.813245 -18.798580 -18.796296 -18.770836 -18.769640 -18.756161 -10.039435 -10.039339 -9.964668 -9.963596 -9.961411 -9.959229 -9.958365 -9.933402 -9.900976 -9.896454 -9.889945 -9.889828 -7.707729 -6.473729 -5.731016 -5.727088 -5.716639 -4.690466 -4.689788 -4.689262 -1.016144 -1.015012 -0.967001 -0.939368 -0.938478 -0.930672 -0.885533 -0.769083 -0.716279 -0.703215 -0.700305 -0.688613 -0.671769 -0.628162 -0.593867 -0.589005 -0.567583 -0.560969 -0.520177 -0.512544 -0.497269 -0.481938 -0.467073 -0.452584 -0.442859 -0.435653 -0.431882 -0.425784 -0.421133 -0.413244 -0.406845 -0.395383 -0.391480 -0.388178 -0.379607 -0.376101 -0.365117 -0.357330 -0.354378 -0.351582 -0.350641 -0.346274 -0.345005 -0.337737 -0.333785 -0.329448 -0.326412 -0.319483 -0.308106 -0.303784 -0.300603 -0.299787 -0.289482 -0.265294 -0.264778 -0.256448 -0.253388 -0.250947 -0.246326 -0.242871 -0.237075 -0.219584 -0.104147 -0.078474 -0.053942 -0.012474 -0.003370 0.024300 0.032807 0.043525 0.053053 0.075818 0.081931 0.085258 0.090543 0.096040 0.098174 0.105168 0.106439 0.112927 0.117374 0.120140 0.128716 0.140514 0.143599 0.146856 0.151032 0.157939 0.159051 0.161606 0.163108 0.168037 0.175631 0.176850 0.178741 0.183143 0.184534 0.188630 0.192989 0.194988 0.195660 0.200216 0.206546 0.209317 0.219008 0.238708 0.243141 0.248399 0.252486 0.254835 0.258842 0.265858 0.270217 0.275075 0.283387 0.285432 0.288752 0.294596 0.300063 0.309076 0.311387 0.316310 0.325955 0.334467 0.344737 0.345742 0.355319 0.365599 0.381124 0.391571 0.395459 0.407941 0.414563 0.423037 0.426200 0.431868 0.444328 0.451150 0.462485 0.473989 0.482216 0.498387 0.506110 0.515102 0.520910 0.533003 0.546746 0.573656 0.609520 0.619004 0.650833 0.654564 0.671538 0.682483 0.701179 0.710192 0.717347 0.742949 0.762560 0.789618 0.796358 0.799337 0.808865 0.814268 0.842338 0.847657 0.857701 0.863384 0.864115 0.877580 0.886697 0.895940 0.907255 0.912957 0.917108 0.926073 0.932378 0.957987 0.975153 0.984383 0.988542 1.025163 1.025944 1.029446 1.034169 1.052401 1.070103 1.072734 1.079645 1.082034 1.090386 1.099553 1.104869 1.118961 1.122911 1.136143 1.160939 1.179258 1.188502 1.205453 1.226932 1.233459 1.252824 1.261871 1.319995 1.349000 1.390473 1.454531 1.557088 1.646211 1.673645 1.682585 1.721817 1.767902 4.650730 4.685844 4.741748 5.137662 5.170252 5.236756 6.233925 7.415372 22.360974 22.433914 22.472240 22.479716 22.481502 22.495274 22.579679 22.605259 22.613873 22.620743 22.627116 22.664415 41.431457 41.448950 41.495590 41.500331 41.515520 41.538010 41.552030 166.589586 191.650576 121.096128 106.132988 29.115698 29.115483 29.118179 29.117848 29.117021 29.117037 29.119016 15.957359 15.956737 15.956284 15.959668 15.960494 15.959786 15.960303 15.955114 15.956888 15.956616 15.956149 15.956776 18.394088 15.608466 17.454240 17.460833 17.474681 14.674883 14.671879 14.677502 2.482674 2.491297 2.509009 2.811589 2.813684 2.665074 2.843256 1.598722 1.575118 1.613470 1.564290 1.559368 1.865526 1.863267 1.613299 1.825951 1.549649 1.597157 1.897889 1.734838 1.731971 1.303742 1.618141 1.310146 1.333923 1.260587 1.301331 1.801069 1.152231 1.777376 2.060525 1.558365 1.728503 1.568373 1.383387 1.498742 1.378965 1.504233 1.407129 1.326646 1.529737 1.326156 1.389578 1.515084 1.286897 1.421987 1.411792 1.303673 1.945955 1.780763 1.928092 1.896584 1.927518 2.255680 2.265830 2.182004 2.216701 2.176700 2.296192 2.328084 2.413348 2.120374 3.106488 2.280737 2.283521 2.288170 2.851000 2.372646 2.147934 2.294615 2.170127 1.443311 1.359533 1.693142 1.638918 1.125477 1.492170 1.191340 1.275835 1.401304 1.494288 1.213641 1.201679 1.662481 1.181785 1.137114 1.364870 1.175871 1.246523 1.398394 1.109159 1.421364 1.521962 1.224732 1.373376 1.101350 1.316566 1.335670 1.387978 1.367999 1.244800 1.576281 1.463863 1.620413 1.750574 1.360777 1.390717 1.348961 1.421366 1.508201 1.456498 1.467295 1.403108 1.466187 1.539898 1.479443 1.646166 1.295503 1.694135 1.737336 1.635245 1.663114 1.788371 1.982610 2.149120 2.084554 2.023749 1.588901 2.362916 2.290424 2.232723 2.213772 1.977724 2.346342 2.403686 2.267064 2.205130 2.297405 2.275829 2.167866 2.622562 2.562972 2.778369 2.474311 2.317032 2.259721 2.263154 2.479876 2.478021 2.514899 2.487901 2.550708 2.531341 2.643468 2.695762 2.494314 2.686282 2.631255 2.792397 2.629692 2.778533 2.744904 2.689653 2.642117 2.767958 2.763617 2.747012 2.794186 2.833774 2.906872 2.908126 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74114 1.22719 0.97973 1.00684 1.08290 0.91955 1.79150 1.80453 1.79637 0.21264 0.21044 0.21217 0.59592 0.77051 0.65897 0.55160 0.80170 0.63831 0.74235 1.22716 0.95597 1.02552 1.03344 0.42760 1.83043 1.82876 1.82759 0.16480 0.16560 0.16631 0.56432 0.54443 0.52515 0.31954 0.23921 0.29524 1.13247 0.85936 0.93844 0.96276 1.17849 1.24671 0.96097 0.46534 0.49345 0.28263 1.13249 0.85932 0.94395 0.94958 1.16125 0.96060 1.26174 0.43309 0.27235 0.50859 1.13240 0.85926 0.94973 0.90488 1.06202 1.12468 1.22815 0.23376 0.32279 0.44936 1.13242 0.85925 0.95316 0.89805 1.08154 1.11259 1.21631 0.26437 0.31552 0.42670 1.13274 0.85904 0.96800 1.01508 1.00860 1.11408 1.18157 0.37782 0.44543 0.49312 1.13254 0.85914 0.97794 0.85618 1.19021 1.16227 1.02058 0.37394 0.29765 0.35665 1.13253 0.85915 0.97601 0.85682 1.18010 1.16183 1.03467 0.39116 0.35512 0.29739 1.17437 0.81395 0.70861 0.82672 0.86470 0.84789 0.88764 0.12282 0.11540 0.22148 1.17422 0.81415 0.72340 0.66934 0.85755 0.88677 0.95073 0.07865 0.13030 0.23403 1.17464 0.81394 0.80408 0.20897 0.79378 0.90501 0.73776 0.06317 0.00391 0.15035 1.17467 0.81397 0.80617 0.24929 0.77809 0.86560 0.78258 0.05396 0.08773 0.10973 1.17447 0.81423 0.75143 0.61083 0.85922 0.91658 0.78631 0.10509 0.15098 0.05575 1.17448 0.81421 0.75267 0.60386 0.84913 0.77940 0.93336 0.13050 0.08040 0.12500 1.17446 0.81420 0.75241 0.60190 0.87707 0.72498 0.96706 0.05940 0.07219 0.17742 1.17445 0.81420 0.75137 0.60648 0.90407 0.74913 0.91916 0.11897 0.09938 0.12452 1.17423 0.81437 0.72761 0.67858 0.90160 0.92636 0.89024 0.17358 0.21672 0.15732 1.17423 0.81441 0.72849 0.67324 0.92556 0.91472 0.87873 0.20901 0.19252 0.13773 1.17420 0.81435 0.72385 0.70297 0.85903 0.94171 0.92555 0.11899 0.22409 0.20985 1.17423 0.81441 0.72790 0.67491 0.90863 0.92564 0.88460 0.18642 0.21500 0.15219 0.49602 0.11797 0.50021 0.22625 0.50391 0.21344 0.51553 0.26097 0.51204 0.23777 0.51006 0.25815 0.51428 0.25541 0.51360 0.25855 0.51258 0.25169 0.51573 0.25668 0.51044 0.25641 0.50643 0.28241 0.50900 0.25613 0.50774 0.25439 0.50657 0.28264 0.50832 0.26262 0.50749 0.23934 0.50263 0.21426 0.50992 0.28022 0.50698 0.28101 0.50838 0.26133 0.50854 0.24392 0.50682 0.27331 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S P O O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.002016 1.116581 -0.520627 -0.482953 -0.267030 -0.259915 -0.595481 -0.227102 -0.244783 -0.583589 -0.519127 0.344390 0.278230 -0.224903 -0.243008 -0.221098 -0.261723 -0.660597 -0.648638 -0.694580 -0.663934 0.386012 0.273533 0.282651 0.223498 0.250194 0.231788 0.230318 0.227847 0.235727 0.227591 0.233148 0.211166 0.234866 0.237869 0.210783 0.229059 0.253171 0.283110 0.209862 0.212012 0.230291 0.247541 0.219866 0.00000 1.00140022e+00 -6.29865040e-01 1.44917347e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5453 -1.6010 3.6834 4.7549 -138.0896 -127.9326 -142.6201 -13.6765 -8.9391 6.2660 -1.8755 8.2815 -6.4060 -13.6765 -8.9391 6.2660 204.3767 -53.4159 48.6519 -3.9596 -37.9759 66.2439 18.9725 -5.8380 13.6987 7.9765 -5481.7220 -3632.1636 -1337.7496 260.2465 -149.1273 290.5998 110.6993 -115.5352 64.3897 -1419.5125 -1173.0690 -881.4792 4.1784 13.7934 158.6276 0 -1735.5793368 9.808E-9 3.666E-5 -1.394374,6.1570766,-4.7627026,-10.1681387,-6.6459872,4.6586032 C01 [X(C12H23O7P1S1)] 1.0014002 -0.629865 1.4491735 @ 0.000015622 0.000002104 0.000029392 -0.000083977 -0.000132875 0.000052744 0.000109412 0.000104438 0.000021839 0.000023810 0.000027746 0.000043644 -0.000028988 -0.000079725 0.000004658 0.000045980 -0.000042400 -0.000026968 0.000041170 0.000019873 -0.000057605 0.000036529 0.000044282 -0.000025995 -0.000015918 -0.000024821 -0.000001570 0.000011486 -0.000009050 0.000020944 -0.000028213 -0.000019316 -0.000034029 -0.000069021 -0.000046617 -0.000003863 -0.000096585 0.000059194 -0.000046933 0.000068491 0.000071670 -0.000040024 -0.000035035 -0.000029723 0.000003413 0.000033036 -0.000017556 -0.000041960 -0.000001880 0.000015485 0.000018126 -0.000001850 -0.000145589 -0.000013649 -0.000009942 -0.000003507 0.000040793 -0.000005485 -0.000013723 0.000012273 0.000015305 -0.000004417 0.000011802 -0.000026306 0.000006664 0.000002444 0.000012322 -0.000017670 -0.000033295 0.000017655 0.000010687 0.000012351 -0.000063535 0.000013936 0.000000717 -0.000015190 0.000082332 0.000097312 -0.000002238 0.000010629 0.000005925 -0.000000625 -0.000004606 0.000002015 -0.000001049 0.000002120 -0.000013586 0.000005780 0.000013193 -0.000006593 -0.000005283 -0.000007955 -0.000004881 -0.000000538 0.000001519 0.000014646 0.000015065 0.000021692 -0.000018961 0.000021743 0.000043318 0.000047850 0.000010520 0.000021174 -0.000026018 -0.000005954 0.000015458 0.000003158 -0.000001087 0.000000940 0.000003070 0.000002037 0.000015365 0.000006920 0.000003072 -0.000002211 -0.000014896 0.000021288 0.000009912 0.000007954 -0.000002196 -0.000005126 -0.000005740 -0.000005466 -0.000004153 -0.000019122 -0.000005167 -0.000001982 -0.000019008 0.000001204 -0.000000710 -0.000009296 319.1629609999998 AuxInfo=1/0/N:21,20,17,16,11,10,13,12,9,8,6,5,1;18,19,14,15,7,3,4,2/E:;(1,2)(3,4)(6,7)/CRV:7.3,8.3,9.1,10.1,13.1;5.1/rA:44S1POOOOO1O1O1CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;;s1;s10;s5s8s10;s6s9s11;s3;s4;s5;s6;s14;s15;s16;s17;s10;s11;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000186031 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C12H23O7PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 319.1629609999998 0 1 AuxInfo=1/0/N:21,20,17,16,11,10,13,12,9,8,6,5,1;18,19,14,15,7,3,4,2/E:;(1,2)(3,4)(6,7)/CRV:7.3,8.3,9.1,10.1,13.1;5.1/rA:44S1POOOOO1O1O1CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;;s1;s10;s5s8s10;s6s9s11;s3;s4;s5;s6;s14;s15;s16;s17;s10;s11;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25231.inp" -scrdir="/scratch/" chk=000186031-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 000186031 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 32 31 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 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 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000401 0.000085 0.069553 0.025860 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.450875e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2226.3932924415 272 620 272 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1629609999998 AuxInfo=1/0/N:21,20,17,16,11,10,13,12,9,8,6,5,1;18,19,14,15,7,3,4,2/E:;(1,2)(3,4)(6,7)/CRV:7.3,8.3,9.1,10.1,13.1;5.1/rA:44S1POOOOO1O1O1CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;;s1;s10;s5s8s10;s6s9s11;s3;s4;s5;s6;s14;s15;s16;s17;s10;s11;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324917 0.000000 3.148835 1.737185 0.000000 3.142661 1.725254 2.760540 0.000000 3.239637 3.326546 3.352903 5.026308 0.000000 4.320361 6.134635 5.842842 6.540792 6.058547 0.000000 3.416447 1.587008 2.818957 2.735073 3.372971 7.510831 0.000000 3.670637 4.975190 5.113917 6.458915 2.334504 5.179072 5.301412 0.000000 3.713346 4.712946 3.923665 5.176950 5.038046 2.334834 6.169677 5.078390 0.000000 1.923231 3.266771 3.148162 4.506061 2.384891 3.712220 4.255027 2.474279 2.912447 0.000000 2.808106 4.609236 4.417712 5.568104 3.736293 2.388949 5.719095 2.880916 2.475375 1.534005 0.000000 2.800459 3.813608 3.862307 5.341960 1.388123 4.921181 4.258845 1.252717 4.329224 1.522540 2.537258 0.000000 3.409127 4.973278 4.523044 5.564995 4.863511 1.392090 6.340779 4.373603 1.253011 2.534895 1.521352 3.866945 0.000000 4.445057 2.799654 1.499330 3.895348 3.547698 7.032894 3.176488 5.632750 5.004534 4.116731 5.445963 4.426105 5.658848 0.000000 3.516792 2.813341 3.220100 1.497503 5.839873 5.893626 4.131856 6.994106 4.534576 4.737788 5.468747 5.897277 5.066666 4.510557 0.000000 4.461426 4.408895 4.625028 6.108040 1.501290 7.371911 3.936980 2.789809 6.508277 3.781791 4.993936 2.460844 6.252458 4.521923 7.105458 0.000000 5.439027 7.013510 6.569322 7.151206 7.321680 1.498449 8.498894 6.628485 2.779663 4.969318 3.787613 6.282199 2.461124 7.757875 6.226125 8.699769 0.000000 5.059608 3.984168 2.435003 5.154289 3.692843 6.781033 4.491342 5.480030 4.703181 4.134790 5.238816 4.389225 5.400770 1.525604 5.513581 4.678004 7.466068 0.000000 4.695776 3.600029 3.342472 2.497122 6.496642 6.545812 4.831230 7.862323 4.805388 5.511107 6.247402 6.688353 5.644266 4.321961 1.529006 7.787830 6.655887 5.222266 0.000000 5.183688 4.409502 4.616023 6.041697 2.428112 8.477986 3.517396 4.273040 7.304260 4.778485 6.162023 3.720930 7.258942 4.144636 7.207638 1.524412 9.713860 4.537951 7.732579 0.000000 6.554340 7.991300 7.277325 8.276124 7.921391 2.491903 9.448739 7.166652 3.359043 5.706220 4.481516 6.894531 3.226289 8.274052 7.370011 9.264415 1.530866 7.709777 7.587107 10.296413 0.000000 2.450258 3.031697 2.358177 4.256812 2.542543 4.011853 4.135028 3.280314 2.531432 1.103019 2.196381 2.181192 2.653054 3.253582 4.407047 4.033976 5.044273 3.148130 4.898958 4.774305 5.647676 0.000000 3.777981 5.406895 5.028271 6.516916 3.883369 2.831228 6.390030 2.673291 3.011062 2.158631 1.108610 2.642478 2.141444 5.832485 6.464809 4.989216 4.175841 5.363078 7.129977 6.254264 4.519648 2.673866 0.000000 2.881767 5.024096 5.167111 5.877115 4.226737 2.471868 6.055099 2.967198 3.299795 2.203441 1.102209 2.930480 2.163945 6.279385 5.807043 5.328553 3.957929 6.218957 6.783116 6.582865 4.829573 3.105408 1.759042 0.000000 5.199041 3.297032 2.104852 3.963233 4.622066 7.742205 3.620424 6.720015 5.605891 5.082086 6.359426 5.500655 6.398680 1.105653 4.499461 5.532785 8.319154 2.193793 4.000183 4.981573 8.838350 4.185750 6.802875 7.190126 0.000000 4.541648 2.802748 2.133933 4.121738 3.132283 7.595797 2.614419 5.410823 5.749697 4.305749 5.762631 4.267851 6.228962 1.104562 5.037267 3.809982 8.466270 2.195569 5.062355 3.181007 9.036796 3.650022 6.116886 6.496627 1.802665 0.000000 2.868699 2.889807 3.149337 2.139517 5.444792 4.789759 4.397063 6.299004 3.563422 3.965387 4.494995 5.267669 4.009080 4.593212 1.107152 6.803913 5.161901 5.363571 2.196217 7.131869 6.339969 3.718942 5.513416 4.819074 4.798662 5.167712 0.000000 4.101807 3.609892 4.279231 2.048302 6.697558 6.403581 4.757059 7.726306 5.338244 5.556442 6.180042 6.699212 5.759265 5.548855 1.102910 7.902522 6.657681 6.605454 2.193724 8.007787 7.911450 5.362500 7.230509 6.362064 5.490735 5.998266 1.800293 0.000000 5.209711 5.336066 5.309142 7.052539 2.122238 7.555058 4.984167 2.755208 6.775462 4.179011 5.182856 2.753861 6.476241 5.097120 7.948773 1.104924 8.892315 4.933283 8.560730 2.209179 9.296683 4.413995 4.936440 5.560501 6.135926 4.471592 7.564323 8.791917 0.000000 4.398568 4.652464 5.210309 6.257500 2.114241 7.476604 4.111654 2.709264 6.899793 4.020855 5.122773 2.668098 6.483534 5.326326 7.298787 1.104690 8.871709 5.630009 8.164202 2.197499 9.550747 4.519587 5.195309 5.227273 6.313462 4.606135 6.978146 7.981080 1.793462 0.000000 5.916063 7.651079 7.397968 7.673345 8.046362 2.055426 9.120082 7.185441 3.765457 5.668762 4.424502 6.940103 3.279953 8.661359 6.718711 9.382678 1.101386 8.462928 7.274499 10.446155 2.197557 5.886521 4.855029 4.333985 9.221407 9.325620 5.660680 6.994280 9.603534 9.445459 0.000000 5.221276 6.523952 6.031561 6.472219 7.281077 2.123802 8.070749 6.933198 2.459219 4.959037 4.054704 6.395775 2.585150 7.251664 5.411530 8.726195 1.104136 7.067855 5.717130 9.598719 2.190685 4.866106 4.611400 4.351967 7.695022 8.033198 4.403578 5.833028 9.016834 8.950957 1.810328 0.000000 6.100621 4.870556 3.404128 6.021671 4.384929 7.812356 5.131569 6.233152 5.731322 5.151961 6.250213 5.220629 6.442509 2.164840 6.448735 5.107729 8.469195 1.106381 6.029916 4.740205 8.608437 4.206165 6.273390 7.235489 2.515708 2.573045 6.390115 7.528932 5.255005 6.138601 9.488813 8.077008 0.000000 4.703795 4.059652 2.733762 5.453425 2.904293 6.307542 4.539079 4.506406 4.460423 3.473128 4.546147 3.507895 4.939541 2.173871 5.863479 3.890846 7.152458 1.103018 5.819542 4.030589 7.369853 2.613933 4.529594 5.515324 3.105874 2.508121 5.549379 6.940468 4.012933 4.858085 8.130801 6.909467 1.793309 0.000000 5.240786 4.357195 2.642717 5.274756 4.419848 6.343494 5.161518 5.935873 4.128360 4.287574 5.155869 4.852456 5.011661 2.176974 5.328001 5.564743 6.837592 1.103372 4.858267 5.570934 6.989745 3.201890 5.300403 6.194642 2.560939 3.107983 5.105383 6.428553 5.788721 6.465815 7.871743 6.374606 1.791355 1.795824 0.000000 5.325129 4.576401 4.227881 3.446383 7.332204 6.477092 5.889246 8.506222 4.851003 6.075473 6.581024 7.377626 5.744739 5.229381 2.165062 8.687283 6.340480 5.943784 1.106636 8.727414 7.245432 5.475051 7.463309 7.097207 4.907185 6.051892 2.556397 2.521357 9.411414 9.056261 6.905620 5.315731 6.756744 6.529704 5.411080 0.000000 5.431606 3.976929 3.865880 2.715214 7.045836 7.628834 4.921212 8.603092 5.873018 6.349989 7.213423 7.403091 6.703080 4.598211 2.178642 8.224678 7.755565 5.664980 1.103583 7.977787 8.683994 5.732291 8.090608 7.733435 4.062485 5.234264 3.109974 2.549012 9.054294 8.602942 8.354864 6.809308 6.343013 6.369216 5.406568 1.790653 0.000000 4.590458 3.390218 2.623662 2.821365 5.916076 6.309302 4.637166 7.376654 4.306808 5.038084 5.837314 6.170884 5.261533 3.458784 2.179583 7.229043 6.476975 4.209367 1.102476 7.162561 7.243203 4.260825 6.606632 6.522172 3.145209 4.332799 2.521956 3.107351 7.918754 7.730896 7.231368 5.587958 4.999517 4.867653 3.783544 1.792298 1.798452 0.000000 4.748338 3.674248 4.170308 5.197242 2.634201 8.439275 2.543363 4.649225 7.210812 4.742641 6.214755 3.927073 7.218955 3.830118 6.470311 2.169333 9.629843 4.584345 7.044356 1.103420 10.343973 4.725182 6.496941 6.590028 4.556884 2.811713 6.515313 7.202130 3.112662 2.555583 10.325464 9.420096 4.889197 4.267099 5.579032 8.080267 7.203200 6.582803 0.000000 5.602620 4.616488 4.425110 6.236734 2.723335 8.610981 3.875993 4.721513 7.212026 4.977365 6.357735 4.059615 7.320474 3.639605 7.311265 2.181231 9.758933 3.828589 7.624244 1.104685 10.219494 4.741812 6.376866 6.939028 4.433024 2.715560 7.257237 8.200563 2.536455 3.114641 10.576246 9.599976 3.837875 3.401221 4.909900 8.602674 7.854915 6.931797 1.796010 0.000000 6.123358 5.394516 5.700099 6.973144 3.398881 9.440612 4.335101 4.921192 8.366608 5.763483 7.089478 4.581900 8.261863 5.170529 8.205043 2.161879 10.718910 5.541845 8.758297 1.105312 11.293861 5.836201 7.123445 7.432563 5.939132 4.159481 8.160982 8.956737 2.583086 2.523986 11.424185 10.644171 5.622720 5.034313 6.599032 9.772588 8.947987 8.216652 1.797854 1.788198 0.000000 6.952562 8.566593 7.915775 8.987467 8.127457 2.724429 9.953906 7.075523 4.036062 5.973529 4.600242 6.996102 3.621114 8.878648 8.185898 9.375920 2.183492 8.247363 8.508984 10.519282 1.103566 6.056016 4.442401 4.822601 9.533560 9.563587 7.121430 8.727490 9.311647 9.609887 2.550588 3.107417 9.125958 7.778832 7.608544 8.234129 9.610223 8.145572 10.651394 10.484371 11.464455 0.000000 6.401768 7.607341 6.693051 8.003573 7.423093 2.802313 9.036219 6.873552 2.897865 5.352255 4.294184 6.509375 3.049120 7.552110 7.160258 8.773038 2.182848 6.858895 7.229909 9.730373 1.102950 5.119432 4.234421 4.877495 8.103129 8.352547 6.178970 7.828664 8.764187 9.175006 3.111172 2.515777 7.699161 6.548448 6.094791 6.953276 8.308327 6.744283 9.823151 9.552965 10.740236 1.796528 0.000000 7.438775 8.780536 8.030741 8.908766 8.934647 3.445834 10.283661 8.259635 4.169919 6.708249 5.535837 7.948607 4.204179 9.026801 7.870208 10.305535 2.169068 8.471914 7.969814 11.290225 1.105825 6.584909 5.618550 5.863387 9.498119 9.853234 6.888108 8.342713 10.357610 10.607179 2.538222 2.554736 9.343704 8.227528 7.666836 7.486092 9.047889 7.681817 11.302079 11.181271 12.306328 1.789359 1.788119 0.000000 C12H23O7PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1629609999998 AuxInfo=1/0/N:21,20,17,16,11,10,13,12,9,8,6,5,1;18,19,14,15,7,3,4,2/E:;(1,2)(3,4)(6,7)/CRV:7.3,8.3,9.1,10.1,13.1;5.1/rA:44S1POOOOO1O1O1CCC3C3CCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;;;s2;;;s1;s10;s5s8s10;s6s9s11;s3;s4;s5;s6;s14;s15;s16;s17;s10;s11;s11;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2897480 0.1827352 0.1403048 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= 16290 NPrTT= 79909 LenC2= 13964 LenP2D= 41105. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 2.82D-03 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 263 263 263 263 263 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1734.83263667979 -1734.04352929563 0.789107384158 -1735.05901503571 -1.015485740085 -1735.35432119724 -0.295306161531 -1735.52471724205 -0.170396044805 -1735.56639032076 -0.041673078711 -1735.57642125104 -0.010030930279 -1735.57885193058 -0.002430679542 -1735.57910149303 -0.000249562451 -1735.57911056632 -0.000009073289 -1735.57908387791 0.000026688416 -1735.57907660493 0.000007272975 -1735.57908604249 -0.000009437563 -1735.57908588264 0.000000159849 -1735.57908613448 -0.000000251833 -1735.57908615222 -0.000000017741 -1735.57908615385 -0.000000001629 -1735.57908615403 -0.000000000180 -1735.57908615403 -0.000000000001 -1735.57908615402 0.000000000007 -1735.57908615 20 1.728716198589e+03 -8.542678625422e+03 2.851990048237e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244306 IEndB= 244306 NGot= 402653184 MDV= 402499775 LenX= 402499775 LenY= 402425350 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652468 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.65D-14 1.00D-09 XBig12= 3.29D+02 5.73D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.65D-14 1.00D-09 XBig12= 2.20D+02 3.15D+00. 132 vectors produced by pass 2 Test12= 1.65D-14 1.00D-09 XBig12= 6.66D-01 9.41D-02. 132 vectors produced by pass 3 Test12= 1.65D-14 1.00D-09 XBig12= 1.71D-04 8.89D-04. 84 vectors produced by pass 4 Test12= 1.65D-14 1.00D-09 XBig12= 1.42D-08 8.78D-06. 7 vectors produced by pass 5 Test12= 1.65D-14 1.00D-09 XBig12= 1.08D-12 1.79D-07. 3 vectors produced by pass 6 Test12= 1.65D-14 1.00D-09 XBig12= 4.36D-16 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 622 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.188 0.381 209.412 11.506 2.653 167.236 394.392 37.777 365.443 35.666 22.166 312.128 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5903.400S 2017-10-10T04:09:33.000+02:00 -88.10772 -76.50390 -18.81329 -18.81322 -18.79852 -18.79630 -18.77082 -18.76965 -18.75614 -10.03944 -10.03933 -9.96466 -9.96360 -9.96141 -9.95922 -9.95837 -9.93340 -9.90097 -9.89646 -9.88995 -9.88983 -7.70768 -6.47370 -5.73097 -5.72704 -5.71659 -4.69043 -4.68975 -4.68923 -1.01614 -1.01501 -0.96700 -0.93936 -0.93848 -0.93067 -0.88553 -0.76908 -0.71628 -0.70321 -0.70031 -0.68862 -0.67176 -0.62815 -0.59386 -0.58900 -0.56759 -0.56097 -0.52018 -0.51254 -0.49727 -0.48194 -0.46707 -0.45258 -0.44285 -0.43565 -0.43187 -0.42578 -0.42114 -0.41324 -0.40684 -0.39538 -0.39148 -0.38817 -0.37960 -0.37610 -0.36512 -0.35733 -0.35438 -0.35158 -0.35064 -0.34627 -0.34500 -0.33774 -0.33379 -0.32945 -0.32641 -0.31948 -0.30809 -0.30377 -0.30060 -0.29978 -0.28948 -0.26529 -0.26477 -0.25644 -0.25337 -0.25093 -0.24632 -0.24287 -0.23707 -0.21956 -0.10414 -0.07845 -0.05394 -0.01245 -0.00338 0.02433 0.03287 0.04353 0.05306 0.07582 0.08194 0.08527 0.09057 0.09605 0.09818 0.10517 0.10644 0.11292 0.11738 0.12014 0.12871 0.14051 0.14360 0.14686 0.15103 0.15794 0.15905 0.16161 0.16311 0.16804 0.17563 0.17685 0.17874 0.18314 0.18454 0.18863 0.19299 0.19499 0.19566 0.20022 0.20655 0.20931 0.21902 0.23871 0.24318 0.24842 0.25249 0.25486 0.25887 0.26586 0.27023 0.27510 0.28339 0.28544 0.28877 0.29460 0.30007 0.30909 0.31139 0.31632 0.32596 0.33445 0.34473 0.34574 0.35532 0.36561 0.38113 0.39157 0.39546 0.40796 0.41456 0.42306 0.42630 0.43189 0.44436 0.45118 0.46247 0.47397 0.48219 0.49837 0.50612 0.51508 0.52103 0.53299 0.54682 0.57366 0.60955 0.61909 0.65084 0.65457 0.67156 0.68251 0.70119 0.71022 0.71733 0.74297 0.76261 0.78962 0.79635 0.79934 0.80887 0.81426 0.84235 0.84767 0.85775 0.86342 0.86413 0.87761 0.88670 0.89592 0.90725 0.91298 0.91708 0.92606 0.93239 0.95797 0.97515 0.98438 0.98854 1.02515 1.02593 1.02945 1.03417 1.05239 1.07010 1.07273 1.07965 1.08204 1.09038 1.09955 1.10487 1.11896 1.12291 1.13616 1.16094 1.17926 1.18850 1.20543 1.22692 1.23346 1.25284 1.26187 1.31999 1.34903 1.39048 1.45454 1.55707 1.64621 1.67363 1.68256 1.72181 1.76791 4.65076 4.68589 4.74182 5.13770 5.17031 5.23679 6.23397 7.41541 22.36098 22.43392 22.47224 22.47971 22.48150 22.49528 22.57968 22.60526 22.61387 22.62074 22.62712 22.66442 41.43149 41.44896 41.49560 41.50034 41.51554 41.53802 41.55204 166.58963 191.65063 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S P O O O O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.002213 1.117426 -0.520818 -0.482993 -0.267124 -0.259887 -0.595595 -0.227111 -0.244693 -0.583821 -0.519114 0.344426 0.278061 -0.224897 -0.242974 -0.220943 -0.261797 -0.660553 -0.648637 -0.694569 -0.663801 0.386030 0.273547 0.282681 0.223486 0.250164 0.231710 0.230310 0.227784 0.235686 0.227603 0.233174 0.211170 0.234861 0.237850 0.210786 0.229055 0.253162 0.283082 0.209857 0.212008 0.230264 0.247514 0.219844 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 21 S P O O O O O O O C C C C C C C C C C C C -0.002213 1.117426 -0.520818 -0.482993 -0.267124 -0.259887 -0.595595 -0.227111 -0.244693 -0.197791 0.037114 0.344426 0.278061 0.248753 0.219046 0.242527 0.198981 0.023328 0.044365 0.010377 0.033821 0.00000 -1.21749284e+00 1.84428025e-01 1.40842597e+00 2.29188331e+02 3.81207355e-01 2.09411857e+02 1.15056023e+01 2.65315660e+00 1.67236127e+02 -34.1277 -16.9596 -12.8988 -7.5944 0.0011 0.0012 0.0015 7.9174 16.9726 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -33.7936 -12.9367 14.1635 28.3952 33.1379 38.3922 44.4464 48.7474 51.4283 61.4961 67.8821 80.3052 100.8793 106.8273 110.8794 135.0437 144.2341 153.9010 170.4549 197.6965 199.5823 211.8179 228.6653 231.3387 237.3905 247.8127 276.4431 280.8305 303.3429 312.6201 332.6976 342.3152 355.4382 362.5344 413.2144 419.7984 468.6782 515.7791 550.3835 571.1316 601.4344 640.8596 659.1483 696.9739 731.9800 786.8464 800.1656 804.3436 804.6655 814.3135 817.1569 858.3178 864.1523 902.0233 925.6998 956.5881 1005.0658 1010.0961 1011.9093 1018.9316 1036.4428 1092.5326 1093.5607 1096.0674 1099.8236 1116.1810 1127.8722 1133.7783 1138.9994 1142.9309 1147.5947 1158.1656 1184.9294 1238.4962 1252.3002 1257.6029 1263.0334 1273.6751 1278.5371 1341.9095 1348.8273 1350.0674 1357.4840 1371.7512 1386.6327 1388.6748 1392.7621 1402.2866 1434.8446 1456.2527 1456.7533 1458.6714 1463.8462 1464.1682 1469.0391 1473.0771 1475.0846 1484.1154 1484.3957 1486.5775 1495.9621 1629.7346 1641.3302 2988.9220 2989.9457 2990.7956 2994.1991 3000.0329 3000.8001 3004.2845 3012.2728 3031.5623 3057.2354 3070.2201 3070.6801 3077.9048 3085.2452 3085.5583 3086.5665 3088.3826 3089.4016 3094.6277 3104.3136 3109.9155 3114.3900 3121.1339 2.0947 2.8931 3.8514 4.3897 3.9542 5.0005 3.7015 3.6942 4.3029 2.9296 3.9105 3.7126 3.8972 4.2424 3.8888 3.7379 4.7163 3.1890 6.0360 2.2098 1.9658 3.0349 2.5205 1.3689 1.6973 1.7326 2.4875 2.8502 5.2255 3.8812 4.3836 4.5999 4.0798 3.6719 3.4964 3.7281 9.9788 4.1222 4.6172 4.2376 6.4274 6.1237 6.6587 4.5689 6.0514 2.3587 1.1176 1.1086 1.1153 2.5722 1.9507 3.8060 4.2740 3.7137 3.1986 3.1021 2.5694 2.6847 2.5788 2.4008 15.5068 4.2092 2.2343 2.2160 2.2174 2.2145 2.0033 1.4959 1.4505 1.5263 2.8257 1.7068 1.3252 1.1796 1.1402 1.1353 1.1260 1.6365 1.1345 1.2205 1.3087 1.2394 1.3706 1.7687 1.2301 1.2477 1.2324 1.2513 1.0780 1.0408 1.0423 1.0923 1.0448 1.0381 1.0725 1.0716 1.0749 1.0596 1.0516 1.0571 1.0572 10.7966 8.9740 1.0356 1.0365 1.0360 1.0360 1.0668 1.0616 1.0581 1.0579 1.0599 1.0859 1.1063 1.1054 1.1031 1.0968 1.0929 1.0971 1.0999 1.0974 1.1027 1.1036 1.1030 1.1028 1.1064 0.0014 0.0003 0.0005 0.0021 0.0026 0.0043 0.0043 0.0052 0.0067 0.0065 0.0106 0.0141 0.0234 0.0285 0.0282 0.0402 0.0578 0.0445 0.1033 0.0509 0.0461 0.0802 0.0776 0.0432 0.0564 0.0627 0.1120 0.1324 0.2833 0.2235 0.2859 0.3176 0.3037 0.2843 0.3517 0.3871 1.2914 0.6461 0.8241 0.8144 1.3698 1.4818 1.7045 1.3077 1.9103 0.8604 0.4216 0.4226 0.4255 1.0049 0.7675 1.6520 1.8805 1.7803 1.6149 1.6725 1.5292 1.6139 1.5558 1.4686 9.8144 2.9601 1.5742 1.5685 1.5803 1.6255 1.5015 1.1329 1.1087 1.1747 2.1925 1.3489 1.0963 1.0661 1.0535 1.0579 1.0583 1.5642 1.0926 1.2949 1.4028 1.3310 1.4880 1.9609 1.3935 1.4176 1.4085 1.4497 1.3076 1.3004 1.3032 1.3693 1.3191 1.3112 1.3637 1.3700 1.3781 1.3750 1.3652 1.3764 1.3939 16.8954 14.2439 5.4511 5.4596 5.4600 5.4724 5.6569 5.6325 5.6269 5.6558 5.7391 5.9798 6.1443 6.1412 6.1571 6.1512 6.1304 6.1581 6.1812 6.1713 6.2218 6.2662 6.2852 6.3024 6.3499 1.1079 0.5650 0.4423 1.6734 0.2983 1.3968 1.4219 0.4776 1.1153 1.6185 1.3516 1.3688 0.8338 0.1136 0.0367 7.4465 1.3537 1.8759 1.7957 4.1238 4.3632 4.0991 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