Gaussian 09 GINC-KIMIK2070 CBGUSER 000084462 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 291.66639999999984 0 1 AuxInfo=1/0/N:22,20,21,16,18,17,19,9,11,10,12,7,8,13,14,5,6,4,15,3,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:39ClOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s4;s5;s6;s5;s6;s7;s8;s2s13s14;s9;s10;s11;s12;s16s18;s17s19;s2;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23243.inp" -scrdir="/scratch/" chk=000084462.chk nprocshared=4 mem=3GB #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 000084462 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 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 21 22 22 22 3 15 22 4 5 6 7 8 9 11 10 12 13 23 14 24 16 25 17 26 18 27 19 28 15 29 15 30 20 31 21 32 20 33 21 34 35 36 37 38 39 1.8925 1.361 1.4269 1.5776 1.4918 1.5774 1.3537 1.3538 1.3949 1.3949 1.354 1.3541 1.3949 1.082 1.3948 1.0822 1.3949 1.0859 1.3949 1.0839 1.3949 1.0855 1.3948 1.0804 1.395 1.0866 1.3949 1.0848 1.3949 1.0861 1.3949 1.0861 1.3949 1.0862 1.3949 1.0862 1.086 1.0861 1.0952 1.0952 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 1 1 1 4 4 5 3 3 7 3 3 9 3 3 10 4 4 13 4 4 14 5 5 16 6 6 17 5 5 18 6 6 19 7 7 15 8 8 15 2 2 13 9 9 20 10 10 21 11 11 20 12 12 21 16 16 18 17 17 19 2 2 2 37 37 38 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 4 5 6 5 6 6 7 8 8 9 11 11 10 12 12 13 23 23 14 24 24 16 25 25 17 26 26 18 27 27 19 28 28 15 29 29 15 30 30 13 14 14 20 31 31 21 32 32 20 33 33 21 34 34 18 35 35 19 36 36 37 38 39 38 39 39 117.0681 103.886 107.5339 103.9486 114.9903 110.2494 114.9544 116.872 116.7971 126.3309 120.0039 119.9962 119.9999 116.8594 116.8504 126.2902 116.844 124.9148 118.2317 116.8296 126.384 116.632 119.9956 122.1801 117.8055 116.8526 123.9571 119.1853 120.0024 122.922 117.0101 116.8526 127.0048 116.1142 119.9935 119.6959 120.3102 120.0096 116.227 123.7564 119.9702 120.0373 119.9924 120.0077 120.0199 119.9711 120.0055 120.0053 119.9889 120.0031 120.0419 119.9512 120.0048 120.0602 119.9335 119.9913 120.0025 120.0058 119.9943 120.0036 120.0019 111.5717 111.534 107.1691 112.2753 106.9698 106.9663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 15 15 15 1 1 5 5 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 8 8 3 3 7 7 3 3 11 11 3 3 9 9 3 3 12 12 3 3 10 10 4 4 23 23 4 4 24 24 5 5 25 25 6 6 26 26 5 5 27 27 6 6 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 34 2 2 2 2 2 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 15 22 22 22 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 13 14 37 38 39 7 8 7 8 7 8 9 11 9 11 9 11 10 12 10 12 10 12 13 23 13 23 14 24 14 24 16 25 16 25 18 27 18 27 17 26 17 26 19 28 19 28 15 29 15 29 15 30 15 30 20 31 20 31 21 32 21 32 20 33 20 33 21 34 21 34 2 14 2 14 2 13 2 13 18 35 18 35 19 36 19 36 16 35 16 35 17 36 17 36 -179.9927 -0.0256 63.0259 -63.4296 179.8106 147.2292 -32.8043 29.9954 -150.0382 -101.9242 78.0422 145.1987 -34.7767 -99.6541 80.3705 29.9941 -149.9813 -57.2498 122.7639 -168.0556 11.9581 60.0062 -119.9801 179.9849 1.1253 0.0221 -178.8375 -179.9773 -4.669 -0.0145 175.2938 -179.9888 1.6222 -0.0134 -178.4024 179.9949 -3.038 0.0194 176.9866 -179.9856 -0.8095 -0.0009 179.1753 -179.9956 2.0324 0.0196 -177.9524 -0.015 -179.7731 178.9237 -0.8344 -0.0003 179.0722 -175.7758 3.2967 -0.0025 -179.5959 178.456 -1.1374 -0.0208 179.7898 -179.2381 0.5725 -0.0097 179.287 -177.1523 2.1443 -0.0166 -179.5699 178.1798 -1.3735 179.9692 0.0021 -0.2742 179.7587 -179.9613 0.0058 1.0395 -178.9934 0.0123 -179.7441 179.6059 -0.1505 0.0231 179.8671 -179.7875 0.0565 -0.0062 179.7502 -179.3035 0.4529 -0.0038 -179.8478 179.55 -0.294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 234 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 39 39 39 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= 14535 NPrTT= 73665 LenC2= 12871 LenP2D= 40963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.72D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00262 0.00954 0.01337 0.01748 0.01807 0.01929 0.02074 0.02151 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02161 0.02162 0.02166 0.02183 0.02189 0.02201 0.02244 0.02268 0.02274 0.02353 0.02407 0.02462 0.02474 0.02518 0.02637 0.05097 0.09968 0.10444 0.10708 0.10883 0.11987 0.14948 0.15643 0.15987 0.15997 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16006 0.16022 0.16041 0.16041 0.16058 0.16103 0.16146 0.21108 0.21671 0.21989 0.22008 0.22020 0.22043 0.22430 0.22853 0.23222 0.23494 0.24012 0.24918 0.25716 0.27229 0.28499 0.29222 0.33612 0.33940 0.34140 0.34216 0.34312 0.34838 0.35215 0.35254 0.35260 0.35263 0.35268 0.35277 0.35374 0.35448 0.35558 0.35581 0.35707 0.35928 0.36441 0.37398 0.41206 0.42270 0.42632 0.42742 0.42921 0.44141 0.44207 0.45900 0.46070 0.46243 0.46469 0.46565 0.46592 0.46704 0.49994 0.52024 0.52367 0.53699 0.55789 0.61026 RFO step: Lambda=-4.19775132D-08. 1 2 0.00114681 0.00000052 0.00000032 0.00000004 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 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 3.83223 2.64782 2.76974 2.88181 2.89255 2.89343 2.68539 2.68120 2.67948 2.68572 2.68583 2.67973 2.65933 2.06703 2.66089 2.06879 2.67344 2.06765 2.66226 2.06841 2.66227 2.06847 2.67342 2.06761 2.67468 2.06746 2.68295 2.06741 2.66722 2.07062 2.67649 2.07063 2.67640 2.07058 2.66708 2.07068 2.07070 2.07079 2.09232 2.09251 2.07813 2.05335 1.82846 1.82603 1.82203 1.98693 1.99220 1.98343 2.12361 2.10000 2.05813 2.11324 2.09861 2.06954 2.10089 2.11119 2.06903 2.11465 2.09327 2.07523 2.12370 2.07620 2.08302 2.10557 2.09206 2.08554 2.10825 2.07697 2.09773 2.10827 2.07713 2.09754 2.10623 2.09064 2.08630 2.09528 2.11542 2.07248 2.08476 2.08343 2.11496 2.01773 2.17567 2.08979 2.10026 2.08591 2.09702 2.09925 2.08887 2.09506 2.09900 2.08881 2.09537 2.09985 2.08640 2.09693 2.08368 2.10013 2.09937 2.08370 2.09918 2.10030 1.94270 1.94273 1.83401 1.91310 1.91493 1.91491 -3.13941 0.00175 1.07226 -1.06765 -3.13928 2.28432 -0.91635 0.29992 -2.90075 -2.01670 1.06581 2.32926 -0.87775 -1.96808 1.10810 0.35274 -2.85427 -0.87236 2.33949 -2.85833 0.35352 1.10656 -1.96478 3.08825 -0.04434 0.00437 -3.12822 -3.09481 0.07147 -0.01012 -3.12702 3.08494 -0.05154 0.00770 -3.12878 -3.08946 0.07588 -0.01167 -3.12951 -3.08619 0.07907 -0.01317 -3.13110 3.08205 -0.05285 0.00946 -3.12545 0.00321 -3.13899 3.13589 -0.00631 0.00816 -3.12554 3.12497 -0.00873 0.00029 3.14130 3.13679 -0.00539 0.00805 -3.12870 3.12569 -0.01105 0.00764 -3.12900 3.12520 -0.01143 -0.00061 3.14138 3.13430 -0.00689 3.13588 -0.00530 -0.00512 3.13688 -3.14142 -0.00028 -0.00787 3.13327 -0.00449 3.13406 3.13769 -0.00694 0.00103 -3.13825 3.13776 -0.00152 0.00056 -3.13799 3.13718 -0.00138 -0.00472 3.13457 3.13647 -0.00743 0.00002 0.00002 0.00007 0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00006 0.00002 0.00000 0.00004 0.00000 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00004 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00004 0.00001 0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00011 0.00010 -0.00005 0.00004 0.00008 -0.00021 0.00006 0.00005 -0.00008 0.00001 0.00014 -0.00016 0.00004 -0.00003 0.00000 0.00005 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00004 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00002 0.00003 -0.00005 -0.00003 -0.00004 0.00007 -0.00003 0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00006 -0.00006 -0.00003 0.00009 0.00003 0.00003 0.00005 0.00008 0.00008 0.00004 0.00005 0.00123 0.00081 0.00118 0.00076 0.00123 0.00081 -0.00142 -0.00102 -0.00129 -0.00089 -0.00147 -0.00106 -0.00004 -0.00031 -0.00009 -0.00035 -0.00005 -0.00031 -0.00037 -0.00044 0.00005 -0.00003 0.00037 0.00042 -0.00004 0.00002 0.00035 0.00043 -0.00004 0.00004 -0.00034 -0.00034 0.00006 0.00006 -0.00021 -0.00021 0.00004 0.00004 0.00022 0.00021 -0.00004 -0.00005 -0.00008 -0.00011 0.00000 -0.00003 0.00005 0.00008 0.00000 0.00003 0.00003 -0.00001 -0.00005 -0.00009 -0.00002 -0.00001 -0.00003 -0.00001 -0.00007 0.00001 -0.00007 0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00013 0.00010 0.00015 0.00013 -0.00012 -0.00008 -0.00015 -0.00012 -0.00004 0.00001 0.00000 0.00005 0.00000 0.00003 -0.00001 0.00002 0.00006 0.00001 -0.00002 -0.00006 0.00000 -0.00003 0.00004 0.00001 3.83222 2.64787 2.76989 2.88190 2.89263 2.89334 2.68536 2.68118 2.67940 2.68577 2.68586 2.67963 2.65934 2.06702 2.66094 2.06879 2.67349 2.06765 2.66226 2.06842 2.66225 2.06848 2.67346 2.06763 2.67468 2.06748 2.68294 2.06742 2.66721 2.07063 2.67653 2.07064 2.67644 2.07058 2.66708 2.07069 2.07071 2.07080 2.09231 2.09249 2.07814 2.05324 1.82856 1.82598 1.82207 1.98701 1.99200 1.98348 2.12365 2.09992 2.05814 2.11338 2.09845 2.06958 2.10085 2.11119 2.06908 2.11463 2.09329 2.07523 2.12372 2.07618 2.08302 2.10555 2.09210 2.08552 2.10822 2.07699 2.09773 2.10825 2.07715 2.09754 2.10621 2.09067 2.08628 2.09531 2.11544 2.07243 2.08473 2.08340 2.11503 2.01770 2.17570 2.08979 2.10025 2.08593 2.09700 2.09924 2.08890 2.09504 2.09898 2.08885 2.09535 2.09985 2.08640 2.09693 2.08370 2.10012 2.09936 2.08371 2.09917 2.10031 1.94264 1.94267 1.83397 1.91320 1.91496 1.91495 -3.13936 0.00183 1.07234 -1.06761 -3.13923 2.28555 -0.91554 0.30111 -2.89998 -2.01547 1.06662 2.32783 -0.87877 -1.96937 1.10721 0.35127 -2.85533 -0.87240 2.33918 -2.85842 0.35316 1.10651 -1.96509 3.08789 -0.04478 0.00442 -3.12825 -3.09444 0.07189 -0.01015 -3.12701 3.08529 -0.05111 0.00766 -3.12873 -3.08980 0.07554 -0.01161 -3.12945 -3.08640 0.07886 -0.01313 -3.13106 3.08226 -0.05265 0.00942 -3.12549 0.00313 -3.13909 3.13588 -0.00634 0.00821 -3.12545 3.12497 -0.00870 0.00032 3.14128 3.13674 -0.00548 0.00803 -3.12871 3.12567 -0.01107 0.00757 -3.12899 3.12513 -0.01143 -0.00060 3.14136 3.13433 -0.00690 3.13601 -0.00520 -0.00497 3.13700 -3.14154 -0.00037 -0.00802 3.13315 -0.00453 3.13407 3.13769 -0.00689 0.00103 -3.13822 3.13775 -0.00151 0.00062 -3.13798 3.13716 -0.00144 -0.00472 3.13454 3.13651 -0.00742 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000011 0.004598 0.001147 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.498828e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 21 22 22 22 3 15 22 4 5 6 7 8 9 11 10 12 13 23 14 24 16 25 17 26 18 27 19 28 15 29 15 30 20 31 21 32 20 33 21 34 35 36 37 38 39 2.0279 1.4012 1.4657 1.525 1.5307 1.5311 1.421 1.4188 1.4179 1.4212 1.4213 1.4181 1.4073 1.0938 1.4081 1.0948 1.4147 1.0942 1.4088 1.0946 1.4088 1.0946 1.4147 1.0941 1.4154 1.0941 1.4198 1.094 1.4114 1.0957 1.4163 1.0957 1.4163 1.0957 1.4114 1.0958 1.0958 1.0958 1.1072 1.1073 1.0997 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 1 1 1 4 4 5 3 3 7 3 3 9 3 3 10 4 4 13 4 4 14 5 5 16 6 6 17 5 5 18 6 6 19 7 7 15 8 8 15 2 2 13 9 9 20 10 10 21 11 11 20 12 12 21 16 16 18 17 17 19 2 2 2 37 37 38 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 4 5 6 5 6 6 7 8 8 9 11 11 10 12 12 13 23 23 14 24 24 16 25 25 17 26 26 18 27 27 19 28 28 15 29 29 15 30 30 13 14 14 20 31 31 21 32 32 20 33 33 21 34 34 18 35 35 19 36 36 37 38 39 38 39 39 117.6481 104.7631 104.6235 104.3946 113.843 114.1448 113.6421 121.6737 120.3209 117.9223 121.0795 120.2415 118.5757 120.3719 120.9623 118.5467 121.1607 119.9357 118.9017 121.6791 118.9577 119.3483 120.6403 119.8663 119.4928 120.7936 119.0015 120.191 120.7952 119.0107 120.18 120.6779 119.7848 119.5362 120.051 121.2044 118.7446 119.4481 119.372 121.1783 115.6074 124.6564 119.7361 120.336 119.5138 120.1503 120.278 119.6836 120.0379 120.2637 119.68 120.0557 120.3127 119.542 120.1453 119.386 120.3288 120.2849 119.3872 120.2741 120.3386 111.3086 111.3101 105.081 109.6127 109.7176 109.7165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 15 15 15 1 1 5 5 6 6 1 1 4 4 6 6 1 1 4 4 5 5 3 3 8 8 3 3 7 7 3 3 11 11 3 3 9 9 3 3 12 12 3 3 10 10 4 4 23 23 4 4 24 24 5 5 25 25 6 6 26 26 5 5 27 27 6 6 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 11 11 33 33 12 12 34 2 2 2 2 2 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 15 15 22 22 22 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 13 14 37 38 39 7 8 7 8 7 8 9 11 9 11 9 11 10 12 10 12 10 12 13 23 13 23 14 24 14 24 16 25 16 25 18 27 18 27 17 26 17 26 19 28 19 28 15 29 15 29 15 30 15 30 20 31 20 31 21 32 21 32 20 33 20 33 21 34 21 34 2 14 2 14 2 13 2 13 18 35 18 35 19 36 19 36 16 35 16 35 17 36 17 -179.8751 0.1 61.436 -61.172 -179.8677 130.882 -52.5029 17.1843 -166.2005 -115.5486 61.0665 133.4567 -50.2917 -112.7625 63.4892 20.2105 -163.5378 -49.9824 134.0429 -163.7704 20.255 63.4012 -112.5735 176.9439 -2.5403 0.2506 -179.2335 -177.3197 4.0948 -0.5798 -179.1653 176.754 -2.9531 0.4413 -179.2658 -177.0131 4.3477 -0.6685 -179.3077 -176.8254 4.5305 -0.7547 -179.3988 176.5883 -3.0283 0.5418 -179.0749 0.1837 -179.8507 179.6731 -0.3613 0.4674 -179.0802 179.0475 -0.5002 0.0168 179.9829 179.725 -0.3089 0.4611 -179.2612 179.089 -0.6332 0.4375 -179.2785 179.0609 -0.6551 -0.0352 179.9879 179.5823 -0.3945 179.6728 -0.3037 -0.2936 179.73 -179.9903 -0.0161 -0.4511 179.5231 -0.2575 179.5684 179.7765 -0.3976 0.0591 -179.8087 179.7804 -0.0874 0.0322 -179.7939 179.7471 -0.0789 -0.2703 179.5974 179.7064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 291.66639999999984 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22403 0.97441 1.01076 1.08090 0.92700 1.80273 1.80257 1.78291 0.22747 0.22755 0.22972 0.92121 0.91847 0.66253 0.95912 0.96495 0.56819 1.13220 0.85947 0.93880 0.88122 0.99338 1.26566 1.21622 0.14869 0.42388 0.37656 1.17458 0.81345 0.70614 0.97007 0.91252 0.91038 0.66843 0.14903 0.14034 0.15680 1.17428 0.81373 0.75233 0.34024 0.87239 0.86236 0.90652 -0.16470 0.04159 -0.08321 1.17431 0.81379 0.75409 0.36391 0.83916 0.89328 0.89436 -0.01101 -0.14875 -0.09906 1.17433 0.81373 0.75641 0.31955 0.91822 0.86431 0.84526 -0.14529 -0.10784 0.07362 1.17428 0.81393 0.75050 0.53539 0.94157 0.82501 0.89930 0.08103 0.18299 0.17388 1.17429 0.81387 0.74951 0.52557 0.93085 0.82897 0.89923 0.03023 0.20521 0.21534 1.17433 0.81395 0.75202 0.54151 0.82861 0.92308 0.89074 0.13938 0.17287 0.19165 1.17429 0.81395 0.75242 0.51293 0.91179 0.91717 0.83374 0.13387 0.08147 0.22507 1.17434 0.81395 0.75311 0.53436 0.84035 0.89412 0.90079 0.19564 0.04852 0.23040 1.17428 0.81392 0.75301 0.53334 0.92575 0.90820 0.83358 0.22109 0.04606 0.18841 1.17429 0.81406 0.74669 0.54184 0.92166 0.83489 0.89478 0.04295 0.23070 0.19550 1.17426 0.81401 0.74548 0.54089 0.94495 0.83873 0.88008 0.11048 0.23276 0.14634 1.17438 0.81397 0.77784 0.26808 0.79266 0.86538 0.91461 -0.06392 0.11696 0.00158 1.17437 0.81409 0.75441 0.51841 0.83597 0.89799 0.89441 0.18875 0.00102 0.16934 1.17438 0.81408 0.75534 0.52314 0.91056 0.90169 0.81331 0.17585 0.02967 0.15930 1.17438 0.81408 0.75527 0.52047 0.83012 0.91502 0.88160 0.12292 0.14973 0.08065 1.17438 0.81406 0.75449 0.52408 0.89710 0.90789 0.82056 0.06720 0.09724 0.21858 1.17438 0.81411 0.75567 0.52681 0.83575 0.91049 0.87756 0.18719 0.11226 0.05482 1.17438 0.81411 0.75546 0.52006 0.89339 0.91615 0.81720 0.04596 0.15794 0.15364 1.17428 0.81430 0.74880 0.67892 0.85675 0.92608 0.88503 0.16533 0.16360 0.15186 0.51917 0.20710 0.51633 0.20273 0.51962 0.20963 0.51797 0.19867 0.51663 0.21654 0.51938 0.19861 0.51609 0.23000 0.52071 0.22566 0.52071 0.24564 0.52118 0.24543 0.52066 0.24724 0.52153 0.24516 0.52067 0.24602 0.52049 0.24644 0.51660 0.25842 0.51696 0.26094 0.51652 0.23239 -0.9722 -0.8283 -0.9298 1.5798 -115.9812 -125.9461 -135.3435 6.5065 -8.9898 1.7039 9.7757 -0.1892 -9.5866 6.5065 -8.9898 1.7039 -87.9897 2.4984 -60.7622 37.3177 -26.3514 14.8716 0.7156 8.1826 -23.7976 -4.9476 -4733.9941 -2901.5201 -1110.4669 84.9317 -221.9526 20.5776 106.2749 -33.6800 -11.1994 -1337.3555 -1096.4607 -684.4081 -43.6554 -4.4930 18.1153 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 0 291.66639999999984 AuxInfo=1/0/N:22,20,21,16,18,17,19,9,11,10,12,7,8,13,14,5,6,4,15,3,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:39ClOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s4;s5;s6;s5;s6;s7;s8;s2s13s14;s9;s10;s11;s12;s16s18;s17s19;s2;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.641200 0.000000 2.027931 5.773307 0.000000 2.830936 4.249457 1.524987 0.000000 2.832459 6.541636 1.530672 2.560410 0.000000 2.828551 6.521161 1.531138 2.565186 2.562628 0.000000 4.023052 3.686161 2.573079 1.421046 2.922160 3.642453 0.000000 3.166745 3.757583 2.554078 1.418830 3.869139 3.165342 2.433257 0.000000 4.037520 7.415057 2.567927 3.608349 1.417917 2.918964 3.765367 4.926390 0.000000 3.138197 7.910906 2.562227 3.869637 3.182798 1.421279 4.963153 4.408221 3.269074 0.000000 3.144597 6.705580 2.560101 3.181268 1.421223 3.867864 3.247744 4.435523 2.440935 4.418350 0.000000 4.037603 6.146627 2.566970 2.925801 3.607865 1.418052 3.794996 3.239799 3.739724 2.440731 4.935117 0.000000 5.112294 2.383449 3.867574 2.463591 4.324398 4.815573 1.407259 2.814059 5.126287 6.196124 4.504820 4.698884 0.000000 4.466104 2.498287 3.859316 2.468630 5.021138 4.468691 2.824348 1.408080 6.040947 5.762530 5.431606 4.267443 2.452032 0.000000 5.297747 1.401164 4.375306 2.851362 5.204889 5.158238 2.445108 2.442149 6.124250 6.539765 5.460116 4.903670 1.415380 1.419758 0.000000 5.127383 8.319163 3.868601 4.790218 2.461016 4.326673 4.669307 6.170476 1.414725 4.524607 2.818911 5.110251 5.950920 7.200895 7.107250 0.000000 4.447944 8.804556 3.861222 5.015577 4.474316 2.460676 6.075147 5.394574 4.277961 1.408809 5.765817 2.820435 7.224844 6.663678 7.486921 5.440326 0.000000 4.452745 7.693076 3.859708 4.474748 2.460650 5.012069 4.262602 5.782797 2.820965 5.408988 1.408811 6.037116 5.424983 6.695389 6.542641 2.441271 6.669477 0.000000 5.127391 7.265319 3.868381 4.333956 4.788774 2.461581 5.168853 4.496148 4.648237 2.819250 6.174160 1.414712 5.994569 5.428401 6.114695 5.936503 2.441262 7.190930 0.000000 5.303060 8.451972 4.379711 5.150611 2.850234 5.204198 4.886360 6.539156 2.451659 5.459764 2.449855 6.117045 6.089584 7.492417 7.299009 1.411434 6.537412 1.416289 7.096829 0.000000 5.300855 8.527336 4.380368 5.210007 5.149176 2.850556 6.167967 5.437736 4.882752 2.450070 6.531773 2.451295 7.146139 6.527955 7.311256 6.089047 1.416337 7.472743 1.411358 7.289489 0.000000 7.261857 1.465683 6.647216 5.155117 7.614828 7.257953 4.896927 4.298685 8.552222 8.594848 7.827883 6.809818 3.725772 2.891597 2.453049 9.557878 9.399692 8.914360 7.805904 9.729476 9.053796 0.000000 4.376807 4.542798 2.790105 2.183386 2.540227 3.878910 1.093824 3.430789 3.146168 5.072502 2.754248 4.154709 2.159800 3.918065 3.429082 3.811447 6.198919 3.496352 5.476440 3.969115 6.376307 5.850689 0.000000 2.828245 4.655889 2.743456 2.171552 4.218305 3.036672 3.425482 1.094754 5.272118 4.047918 4.864802 3.217443 3.908728 2.166151 3.432471 6.588556 4.948074 6.263033 4.301210 7.016180 5.060517 4.953822 4.337775 0.000000 4.395255 7.595264 2.777263 3.826585 2.180092 2.534658 4.115701 5.007955 1.094153 2.799408 3.436505 3.099680 5.418938 6.134118 6.307800 2.173189 3.535602 3.915064 3.777029 3.438055 3.971801 8.663179 3.644544 5.268066 0.000000 2.773542 8.401182 2.751704 4.212191 3.076450 2.174066 5.300066 4.830823 3.284985 1.094557 4.074523 3.430415 6.602599 6.232799 7.004739 4.372112 2.175710 4.987453 3.913733 5.118748 3.442679 9.113083 5.326637 4.444912 3.112565 0.000000 2.782943 6.321819 2.748681 3.073443 2.174145 4.212664 3.244103 4.102526 3.430598 4.832967 1.094590 5.285833 4.336381 5.016034 5.113935 3.913420 6.232697 2.175621 6.594424 3.442465 7.002935 7.349016 3.039960 4.502327 4.339265 4.451219 0.000000 4.396889 5.168585 2.773822 2.541731 3.824038 2.179319 3.161883 2.762778 4.074329 3.435815 5.025499 1.094132 3.837388 3.522548 3.996935 5.389222 3.914507 6.137569 2.173629 6.297639 3.438049 5.869768 3.655718 3.038719 3.571339 4.338428 5.299484 0.000000 6.064814 2.565224 4.755391 3.459907 4.957817 5.716738 2.184642 3.907974 5.614236 7.083245 4.998164 5.559937 1.094054 3.435823 2.165554 6.235841 8.098419 5.689110 6.809810 6.276981 7.986904 4.027672 2.502836 5.002637 5.956263 7.477351 4.898567 4.667283 0.000000 5.049571 2.791341 4.719454 3.450192 5.986724 5.170105 3.918181 2.165807 7.022633 6.374427 6.403591 4.889051 3.451587 1.094025 2.195643 8.226397 7.169813 7.701679 5.894182 8.532477 6.966609 2.590456 5.011959 2.481248 7.058996 6.861482 5.914684 4.195814 4.348520 0.000000 6.076031 9.100682 4.740849 5.670879 3.448366 4.939728 5.514641 7.030963 2.174712 5.006777 3.914603 5.567083 6.746268 8.045807 7.922172 1.095726 5.691010 3.437648 6.188621 2.178607 6.251988 10.354412 4.634068 7.435386 2.493189 4.933392 5.009106 5.891043 6.965414 9.067448 0.000000 5.035497 9.859137 4.732279 5.987754 5.195880 3.449396 7.064527 6.369465 4.925250 2.171232 6.398093 3.916135 8.255553 7.669351 8.528443 5.935863 1.095730 7.200332 3.436102 7.004934 2.181819 10.435407 7.135359 5.848789 4.233231 2.501889 6.877707 5.010225 9.127668 8.143833 6.101830 0.000000 5.041098 8.067615 4.730189 5.196175 3.449311 5.984756 4.899118 6.421831 3.916635 6.380264 2.171173 7.030545 5.911008 7.232326 7.009275 3.436219 7.673746 1.095702 8.225413 2.181944 8.515610 9.282990 4.174321 6.919764 5.010751 5.880091 2.501655 7.079534 6.082674 8.211227 4.346892 8.172301 0.000000 6.077591 7.290045 4.740238 4.948253 5.668701 3.449029 5.632151 4.975021 5.484510 3.914971 7.039577 2.175031 6.257528 5.677006 6.283753 6.722911 3.437637 8.039150 1.095756 7.908877 2.178510 7.751146 5.986114 4.855366 4.583568 5.009451 7.450758 2.494374 7.003760 6.055879 6.903595 4.346706 9.072446 0.000000 6.336631 9.318782 5.475427 6.208835 3.945988 6.268304 5.842194 7.601824 3.445817 6.455764 3.443141 7.150793 6.965975 8.507916 8.229064 2.180553 7.467949 2.184458 8.077253 1.095769 8.227048 10.637514 4.867002 8.101973 4.343221 6.076800 4.348631 7.323536 7.034572 9.558914 2.515115 7.863785 2.517660 8.864845 0.000000 6.334693 9.414682 5.476122 6.274683 6.206804 3.946356 7.204508 6.433451 5.838604 3.443272 7.593207 3.445653 8.131286 7.457977 8.251759 6.964727 2.184425 8.485898 2.180627 8.217456 1.095816 9.875710 7.406274 6.016835 4.871158 4.348728 8.087144 4.343617 8.949561 7.823292 7.008542 2.517272 9.538449 2.515158 9.109667 0.000000 6.949450 2.133911 6.647520 5.206465 7.661703 7.346922 5.126365 4.226442 8.732531 8.615924 7.768814 7.067941 4.094940 2.880670 2.778795 9.757201 9.486900 8.903239 8.112433 9.841682 9.267536 1.107210 6.121708 4.746854 8.914943 9.035208 7.156442 6.230195 4.524866 2.385979 10.626697 10.477271 9.201617 8.168267 10.766204 10.121251 0.000000 7.311869 2.134007 6.630601 5.207287 7.730505 7.010879 5.128004 4.222145 8.589573 8.318654 8.132135 6.395645 4.095028 2.875806 2.777003 9.689511 8.981873 9.284712 7.241784 10.012447 8.506582 1.107311 6.122124 4.747612 8.563352 8.936308 7.729983 5.461421 4.524670 2.384231 10.432009 10.018527 9.761069 7.079966 10.963878 9.250868 1.809726 0.000000 8.306418 2.048485 7.644997 6.133692 8.529001 8.279001 5.718212 5.364299 9.426858 9.636310 8.681221 7.787920 4.431674 3.963493 3.327670 10.362801 10.432299 9.688734 8.758244 10.490299 10.042335 1.099697 6.591234 6.049946 9.554018 10.162499 8.208060 6.806333 4.492914 3.684389 11.135498 11.479799 10.003813 8.636471 11.348790 10.842850 1.804673 1.804743 0.000000 0.3246478 0.1965953 0.1510243 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= 253 253 253 253 253 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 73665 LenC2= 12771 LenP2D= 40406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.02D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 252 252 252 252 252 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1305.98602931327 -1306.10007705116 -0.114047737891 -1306.30956387082 -0.209486819655 -1306.31374754064 -0.004183669828 -1306.32594054696 -0.012193006320 -1306.32667821410 -0.000737667133 -1306.32670135344 -0.000023139346 -1306.32671241559 -0.000011062150 -1306.32680758808 -0.000095172485 -1306.32681411848 -0.000006530406 -1306.32681127921 0.000002839275 -1306.32681453631 -0.000003257103 -1306.32681462450 -0.000000088191 -1306.32681462501 -0.000000000509 -1306.32681462506 -0.000000000051 -1306.32681462508 -0.000000000015 -1306.32681463 16 1.302350483602e+03 -6.762031474812e+03 2.303390851500e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 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. -3.82512434e-01 -3.25859852e-01 -3.65822791e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009289007 -0.000319835 0.025715179 -0.018152610 0.016828232 -0.026274115 -0.024554365 -0.029769854 -0.008571921 0.103135520 -0.002558919 0.029050180 -0.003151075 -0.009895560 0.006548204 -0.036331528 0.093858377 0.024100106 -0.028340746 0.019055920 -0.032293805 -0.047988244 -0.017518588 0.008786792 0.003954593 -0.002922272 -0.012147609 0.042283390 -0.025244060 0.006792038 -0.002882564 0.018084386 0.004304096 -0.015747899 -0.038059052 -0.030629408 -0.004910394 0.011474508 -0.019277500 0.003422378 -0.012640658 0.016789208 0.003065353 -0.005241405 0.010643619 0.005217768 0.002070066 -0.008139455 0.015445761 -0.003983329 0.005962801 -0.000562677 0.007028203 0.003741050 -0.003806597 -0.013680747 -0.009194596 0.009627320 0.009842043 -0.004683691 0.002271139 -0.013566762 -0.004807156 -0.020043658 -0.000967413 0.000348142 0.008194169 0.002260182 0.000027409 0.008950283 0.001227401 0.003612202 -0.001834955 -0.007804225 0.000468736 -0.000752498 0.006557874 0.003968184 -0.003109660 -0.006419920 0.004674091 -0.005439350 0.009600333 0.003009594 -0.005124849 0.002407365 -0.003799494 -0.007294313 -0.000205059 0.000061251 0.003491953 -0.000688214 -0.005539499 0.005999779 -0.002923133 0.001929853 0.000247269 0.005223808 0.003836990 -0.003466844 -0.004284466 -0.004002905 0.004515976 0.005103175 -0.001891067 0.002189284 -0.006195495 -0.001649119 0.002399945 -0.001156739 0.008900997 0.002565633 -0.007795044 0.004613778 -0.002771695 0.003218878 -0.004983158 0.103135520 0.018552870 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1306.37285602352 -1306.37289177695 -0.000035753427 -1306.37289181792 -0.000000040979 -1306.37289189311 -0.000000075183 -1306.37289194996 -0.000000056856 -1306.37289195139 -0.000000001426 -1306.37289195162 -0.000000000226 -1306.37289195165 -0.000000000035 -1306.37289195171 -0.000000000059 -1306.37289195 9 1.300603851267e+03 -6.675611334377e+03 2.261227053591e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227704 IEndB= 227704 NGot= 402653184 MDV= 402511027 LenX= 402511027 LenY= 402441942 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. (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 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 -100.660533 -18.797959 -9.983016 -9.970111 -9.955229 -9.923319 -9.923136 -9.918311 -9.911374 -9.910850 -9.910325 -9.910306 -9.910275 -9.909608 -9.908999 -9.908904 -9.908681 -9.908416 -9.908307 -9.906209 -9.905862 -9.905672 -9.139290 -6.964214 -6.951981 -6.951953 -0.973524 -0.805931 -0.778034 -0.776755 -0.744986 -0.692335 -0.689242 -0.683552 -0.677188 -0.675075 -0.673091 -0.642213 -0.602384 -0.560942 -0.553128 -0.546755 -0.539892 -0.535980 -0.507619 -0.484241 -0.471509 -0.460036 -0.435371 -0.429664 -0.417338 -0.415937 -0.406075 -0.404856 -0.398654 -0.391036 -0.383281 -0.379609 -0.376009 -0.374716 -0.370669 -0.353810 -0.339250 -0.335893 -0.326414 -0.321966 -0.316576 -0.312839 -0.302091 -0.299638 -0.298390 -0.283037 -0.278297 -0.247158 -0.241142 -0.236272 -0.228613 -0.227506 -0.218676 -0.217854 -0.195234 -0.082750 -0.050453 -0.045161 -0.038560 -0.033633 -0.032309 0.003315 0.039647 0.085661 0.088166 0.090045 0.091958 0.098027 0.099536 0.107113 0.128534 0.130340 0.135786 0.136502 0.138631 0.148914 0.150647 0.154544 0.155547 0.159670 0.162016 0.162822 0.164838 0.182989 0.193250 0.196883 0.200512 0.210682 0.212720 0.218164 0.227482 0.232842 0.238854 0.243172 0.254014 0.263693 0.266188 0.268848 0.270934 0.285497 0.286447 0.293339 0.296018 0.298302 0.308801 0.316183 0.324818 0.331793 0.337079 0.340201 0.340736 0.350186 0.351167 0.357988 0.365700 0.366709 0.371762 0.376546 0.382165 0.383763 0.387712 0.391417 0.397711 0.400823 0.407518 0.414760 0.417395 0.425845 0.428428 0.429956 0.436409 0.439056 0.445429 0.454067 0.459889 0.464971 0.480211 0.483911 0.502876 0.508452 0.514716 0.529632 0.535292 0.542992 0.570039 0.580575 0.584310 0.595109 0.606462 0.616718 0.619526 0.622550 0.641430 0.647011 0.659738 0.661539 0.667929 0.669132 0.672845 0.678603 0.708977 0.722380 0.730847 0.736040 0.755900 0.760745 0.786023 0.788372 0.833661 0.844470 0.865237 0.868410 0.886453 0.907394 0.919334 0.919582 0.926127 0.936117 0.959252 0.965145 0.975967 0.994016 0.999549 1.019214 1.044263 1.046718 1.047151 1.057479 1.066010 1.092859 1.104954 1.111461 1.124194 1.147972 1.168750 1.174154 1.199017 1.205898 1.225468 1.254102 1.271524 1.293906 1.310895 1.377297 1.384005 1.414506 1.498594 1.512542 1.519360 1.790663 5.982012 5.982783 5.983936 8.749039 22.271473 22.380013 22.389246 22.507813 22.538024 22.553648 22.558554 22.570830 22.576785 22.579706 22.636003 22.665913 22.666856 22.678338 22.688665 22.719225 22.741592 22.778156 22.778686 22.785420 41.556038 217.628091 137.017009 29.116420 15.959222 15.956920 15.958301 15.954245 15.954258 15.954036 15.954227 15.955914 15.953411 15.954755 15.955930 15.955597 15.955521 15.955599 15.954312 15.955569 15.954407 15.954125 15.954100 15.954231 21.398261 20.480903 20.496357 20.496384 2.541858 1.502804 1.526883 1.493283 1.781337 2.280709 1.800184 1.626378 1.655327 1.692313 1.739522 1.712920 1.750289 1.440420 1.473814 1.513259 1.522823 1.578386 1.406103 1.361212 0.997322 1.242344 1.357846 1.397132 1.175072 1.376417 1.360717 1.296679 1.332080 1.314459 1.338370 1.225856 1.203830 1.190199 1.323820 1.465780 1.206191 1.403912 1.042237 1.352736 1.326060 1.433100 1.557110 1.421489 1.441761 1.983700 1.606630 1.799330 2.000441 1.166112 1.295676 1.186620 1.524161 1.653344 1.793554 1.966976 1.359249 1.433344 1.562831 1.460436 1.458299 1.873406 1.905291 1.260402 1.608252 1.531415 1.353221 1.259204 1.220407 1.625578 1.173930 1.156771 1.196011 1.193747 1.244253 1.348418 1.355392 1.355904 1.366939 1.338318 1.327299 1.540853 1.214715 1.723039 1.743286 1.598168 1.552265 1.206212 1.011946 1.129195 1.115309 1.208102 1.290475 1.199068 1.147770 1.310441 1.448282 1.384319 1.582641 1.362929 1.788190 1.466317 1.493721 1.825933 1.477273 1.583198 1.569567 1.638145 1.460469 1.604125 1.711149 1.905581 1.735103 1.953011 1.664947 1.704296 1.508923 1.574617 1.576807 1.575810 1.651113 2.018521 1.664855 2.037134 2.059888 1.651008 1.928694 1.972189 2.139797 1.956095 1.726416 2.029177 1.744884 1.894307 2.073980 1.873107 2.287685 2.168979 1.905249 1.994785 2.171274 2.125717 2.020573 1.914908 1.972931 2.139238 2.162379 2.405579 2.542083 3.005750 2.653524 2.855390 2.566658 2.168372 2.285139 2.466649 2.057702 2.169123 2.071405 2.132448 2.590571 2.817584 2.628028 2.603922 2.441851 2.446052 2.359046 2.696105 2.895727 2.899627 2.867052 2.830422 2.780713 2.758404 2.849693 2.895484 2.787556 2.827000 2.970274 2.976447 2.879638 2.904309 2.976649 3.007928 2.608286 3.036236 3.031335 2.936140 2.837613 3.070019 2.867298 2.966793 2.947329 2.823014 2.773569 2.775954 2.652034 2.749064 2.622632 3.291864 2.866216 2.796723 2.775887 2.789692 2.881080 2.919947 2.966047 2.960888 2.933701 5.373412 16.545319 16.541488 16.522098 34.783991 57.408499 57.406372 57.406269 57.391123 57.412613 57.407077 57.406384 57.404236 57.407914 57.405487 57.403590 57.399299 57.398653 57.394386 57.399783 57.395950 57.390735 57.382309 57.381697 57.383268 105.841299 561.784232 1.300603851267D+03 PT7169.400S 2017-06-14T18:49:05.000+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 31 32 33 34 35 36 37 38 39 Cl O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.028338 -0.236094 -0.601733 0.484470 0.525914 0.487702 -0.377881 -0.373082 -0.428139 -0.356696 -0.385585 -0.397644 -0.397371 -0.427987 0.338457 -0.248754 -0.257325 -0.244231 -0.275581 -0.249021 -0.248278 -0.564953 0.273734 0.280933 0.270752 0.283362 0.266827 0.282009 0.253911 0.253621 0.233654 0.233395 0.232099 0.233313 0.233309 0.233071 0.224975 0.222094 0.251089 0.00000 -9.92332 -9.92314 -9.91831 -9.91137 -9.91085 -9.91033 -9.91031 -9.91027 -9.90961 -9.90900 -9.90890 -9.90868 -9.90842 -9.90831 -9.90621 -9.90586 -9.90567 -9.13929 -6.96421 -6.95198 -6.95195 -0.97352 -0.80593 -0.77803 -0.77675 -0.74499 -0.69234 -0.68924 -0.68355 -0.67719 -0.67507 -0.67309 -0.64221 -0.60238 -0.56094 -0.55313 -0.54676 -0.53989 -0.53598 -0.50762 -0.48424 -0.47151 -0.46004 -0.43537 -0.42966 -0.41734 -0.41594 -0.40608 -0.40486 -0.39865 -0.39104 -0.38328 -0.37961 -0.37601 -0.37472 -0.37067 -0.35381 -0.33925 -0.33589 -0.32641 -0.32197 -0.31658 -0.31284 -0.30209 -0.29964 -0.29839 -0.28304 -0.27830 -0.24716 -0.24114 -0.23627 -0.22861 -0.22751 -0.21868 -0.21785 -0.19523 -0.08275 -0.05045 -0.04516 -0.03856 -0.03363 -0.03231 0.00332 0.03965 0.08566 0.08817 0.09004 0.09196 0.09803 0.09954 0.10711 0.12853 0.13034 0.13579 0.13650 0.13863 0.14891 0.15065 0.15454 0.15555 0.15967 0.16202 0.16282 0.16484 0.18299 0.19325 0.19688 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5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22402 0.97441 1.01171 1.07970 0.93039 1.80200 1.80211 1.78299 0.22792 0.22790 0.23022 0.90731 0.90877 0.65640 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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 Cl O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.099901 -0.262807 -0.452446 0.418712 0.408749 0.413696 -0.353283 -0.343167 -0.381999 -0.346571 -0.349452 -0.382765 -0.376720 -0.375992 0.317753 -0.242346 -0.244223 -0.244860 -0.243519 -0.239794 -0.240473 -0.537592 0.261682 0.269983 0.260859 0.271886 0.272805 0.261383 0.252123 0.242859 0.227972 0.228924 0.229269 0.227808 0.229383 0.229217 0.224165 0.221803 0.246879 0.00000 -5.71675874e-01 -4.25871223e-01 -7.05931719e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4531 -1.0825 -1.7943 2.5500 -111.9164 -123.3066 -140.0660 6.1720 -8.5598 1.0328 13.1799 1.7897 -14.9696 6.1720 -8.5598 1.0328 -120.2757 4.2609 -75.7101 38.6780 -37.6233 -2.2942 -2.7691 0.1899 -34.3388 -6.2234 -4814.8339 -3023.8543 -1158.3945 192.0485 -144.6312 84.0043 118.8723 14.8669 22.5154 -1418.0998 -1142.6701 -719.9962 -57.3300 -1.3390 41.0882 0 -1306.372892 4.32E-9 2.133E-5 9.7989388,1.3306117,-11.1295505,4.5887652,-6.3640094,0.7678739 C01 [X(C20H17Cl1O1)] -0.5716759 -0.4258712 -0.7059317 @ -0.000002363 -0.000004919 0.000017009 0.000026919 0.000052046 -0.000052808 0.000021215 -0.000028609 0.000028759 -0.000021591 0.000021534 -0.000022321 0.000023933 0.000011204 -0.000047198 -0.000057223 -0.000017263 -0.000068920 0.000019035 -0.000021517 0.000007789 0.000043860 -0.000007664 0.000007753 -0.000019948 -0.000020518 0.000030952 0.000021041 0.000001628 0.000014186 -0.000005791 0.000000046 0.000016823 0.000015905 0.000071499 0.000058852 -0.000008274 -0.000000878 0.000000629 -0.000039627 0.000003680 -0.000012697 0.000014800 -0.000013033 0.000023536 0.000008914 0.000014507 -0.000015787 0.000012537 0.000013360 0.000012631 -0.000009796 0.000005969 0.000005635 0.000010150 -0.000029523 -0.000014134 0.000009327 -0.000005381 -0.000007219 -0.000015517 -0.000010269 -0.000020505 -0.000046751 -0.000063159 0.000061661 -0.000004764 0.000002213 0.000003017 0.000004009 -0.000001075 0.000002735 -0.000002699 -0.000001863 -0.000008110 0.000003536 0.000001324 -0.000006201 -0.000001133 0.000000739 -0.000000308 -0.000009640 0.000001622 -0.000008595 -0.000010432 0.000007763 0.000003833 -0.000000591 -0.000004257 0.000013503 0.000003268 0.000002030 -0.000005047 0.000006075 -0.000006210 -0.000005910 0.000004015 0.000004737 0.000000563 -0.000005053 -0.000003037 -0.000004482 0.000002838 0.000005322 -0.000005200 0.000001560 -0.000004168 -0.000003770 0.000006961 0.000008069 0.000001159 0.000006027 0.000006701 -0.000001781 -0.000004731 0.000007353 -0.000000029 291.66639999999984 AuxInfo=1/0/N:22,20,21,16,18,17,19,9,11,10,12,7,8,13,14,5,6,4,15,3,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:39ClOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s4;s5;s6;s5;s6;s7;s8;s2s13s14;s9;s10;s11;s12;s16s18;s17s19;s2;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000084462 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C20H17ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.66639999999984 0 1 AuxInfo=1/0/N:22,20,21,16,18,17,19,9,11,10,12,7,8,13,14,5,6,4,15,3,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:39ClOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s4;s5;s6;s5;s6;s7;s8;s2s13s14;s9;s10;s11;s12;s16s18;s17s19;s2;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24057.inp" -scrdir="/scratch/" chk=000084462-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 000084462 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 35 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000124 0.000031 0.054214 0.022396 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.204988e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1807.4074559184 262 608 262 81 81 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 39 39 39 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 0 291.66639999999984 AuxInfo=1/0/N:22,20,21,16,18,17,19,9,11,10,12,7,8,13,14,5,6,4,15,3,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:39ClOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s4;s5;s6;s5;s6;s7;s8;s2s13s14;s9;s10;s11;s12;s16s18;s17s19;s2;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.641201 0.000000 2.027931 5.773308 0.000000 2.830937 4.249457 1.524988 0.000000 2.832459 6.541636 1.530671 2.560410 0.000000 2.828552 6.521162 1.531138 2.565186 2.562628 0.000000 4.023052 3.686161 2.573080 1.421046 2.922160 3.642454 0.000000 3.166746 3.757583 2.554079 1.418830 3.869139 3.165343 2.433257 0.000000 4.037521 7.415057 2.567927 3.608349 1.417917 2.918964 3.765367 4.926390 0.000000 3.138197 7.910906 2.562227 3.869637 3.182797 1.421278 4.963154 4.408222 3.269073 0.000000 3.144597 6.705580 2.560101 3.181268 1.421224 3.867864 3.247744 4.435524 2.440934 4.418350 0.000000 4.037604 6.146627 2.566971 2.925801 3.607866 1.418052 3.794996 3.239799 3.739724 2.440732 4.935117 0.000000 5.112295 2.383450 3.867575 2.463591 4.324399 4.815574 1.407259 2.814059 5.126287 6.196124 4.504820 4.698884 0.000000 4.466104 2.498288 3.859316 2.468629 5.021137 4.468691 2.824348 1.408080 6.040947 5.762529 5.431606 4.267443 2.452032 0.000000 5.297748 1.401164 4.375306 2.851362 5.204889 5.158238 2.445108 2.442149 6.124250 6.539766 5.460116 4.903670 1.415380 1.419759 0.000000 5.127384 8.319164 3.868601 4.790219 2.461017 4.326673 4.669307 6.170477 1.414725 4.524608 2.818911 5.110252 5.950920 7.200895 7.107250 0.000000 4.447944 8.804557 3.861222 5.015578 4.474317 2.460676 6.075148 5.394575 4.277962 1.408809 5.765818 2.820435 7.224845 6.663678 7.486922 5.440327 0.000000 4.452746 7.693077 3.859708 4.474748 2.460650 5.012068 4.262602 5.782797 2.820965 5.408987 1.408811 6.037116 5.424983 6.695389 6.542641 2.441271 6.669477 0.000000 5.127392 7.265319 3.868381 4.333956 4.788774 2.461582 5.168853 4.496148 4.648237 2.819251 6.174160 1.414711 5.994569 5.428400 6.114695 5.936504 2.441262 7.190930 0.000000 5.303060 8.451972 4.379710 5.150611 2.850234 5.204197 4.886359 6.539156 2.451658 5.459763 2.449854 6.117045 6.089584 7.492417 7.299009 1.411434 6.537412 1.416288 7.096829 0.000000 5.300856 8.527337 4.380368 5.210007 5.149176 2.850556 6.167967 5.437736 4.882753 2.450071 6.531773 2.451295 7.146139 6.527955 7.311256 6.089047 1.416337 7.472743 1.411358 7.289489 0.000000 7.261858 1.465683 6.647217 5.155117 7.614829 7.257954 4.896928 4.298685 8.552223 8.594849 7.827884 6.809819 3.725773 2.891597 2.453050 9.557879 9.399693 8.914360 7.805904 9.729476 9.053797 0.000000 4.376807 4.542799 2.790105 2.183385 2.540227 3.878910 1.093824 3.430789 3.146168 5.072502 2.754248 4.154709 2.159800 3.918064 3.429082 3.811447 6.198919 3.496352 5.476440 3.969114 6.376306 5.850689 0.000000 2.828245 4.655890 2.743456 2.171552 4.218304 3.036671 3.425483 1.094754 5.272118 4.047918 4.864802 3.217443 3.908729 2.166151 3.432471 6.588556 4.948073 6.263033 4.301209 7.016179 5.060517 4.953823 4.337775 0.000000 4.395255 7.595264 2.777262 3.826585 2.180092 2.534658 4.115701 5.007955 1.094154 2.799408 3.436504 3.099679 5.418938 6.134117 6.307800 2.173190 3.535602 3.915063 3.777029 3.438055 3.971801 8.663180 3.644544 5.268065 0.000000 2.773543 8.401183 2.751704 4.212192 3.076450 2.174066 5.300066 4.830823 3.284986 1.094556 4.074524 3.430415 6.602599 6.232799 7.004739 4.372113 2.175710 4.987453 3.913733 5.118748 3.442679 9.113084 5.326637 4.444912 3.112565 0.000000 2.782943 6.321819 2.748681 3.073443 2.174145 4.212664 3.244103 4.102526 3.430598 4.832967 1.094590 5.285833 4.336381 5.016034 5.113935 3.913421 6.232698 2.175622 6.594424 3.442465 7.002935 7.349016 3.039960 4.502326 4.339266 4.451220 0.000000 4.396889 5.168586 2.773822 2.541730 3.824038 2.179319 3.161883 2.762778 4.074329 3.435815 5.025499 1.094132 3.837388 3.522548 3.996936 5.389222 3.914507 6.137569 2.173629 6.297638 3.438049 5.869769 3.655717 3.038719 3.571338 4.338428 5.299484 0.000000 6.064815 2.565224 4.755392 3.459907 4.957818 5.716739 2.184642 3.907974 5.614236 7.083245 4.998164 5.559938 1.094055 3.435823 2.165554 6.235842 8.098420 5.689110 6.809810 6.276981 7.986905 4.027673 2.502837 5.002637 5.956263 7.477352 4.898567 4.667283 0.000000 5.049572 2.791342 4.719455 3.450192 5.986724 5.170106 3.918182 2.165807 7.022634 6.374428 6.403592 4.889051 3.451588 1.094026 2.195644 8.226398 7.169814 7.701680 5.894182 8.532477 6.966609 2.590456 5.011960 2.481249 7.058996 6.861483 5.914684 4.195814 4.348520 0.000000 6.076031 9.100682 4.740848 5.670879 3.448365 4.939727 5.514640 7.030963 2.174712 5.006777 3.914603 5.567083 6.746268 8.045806 7.922171 1.095726 5.691010 3.437647 6.188621 2.178607 6.251987 10.354412 4.634067 7.435385 2.493189 4.933392 5.009107 5.891043 6.965414 9.067448 0.000000 5.035497 9.859137 4.732278 5.987754 5.195879 3.449395 7.064527 6.369465 4.925249 2.171232 6.398092 3.916134 8.255553 7.669350 8.528443 5.935863 1.095729 7.200331 3.436102 7.004933 2.181819 10.435407 7.135359 5.848788 4.233231 2.501888 6.877707 5.010224 9.127667 8.143833 6.101829 0.000000 5.041098 8.067615 4.730189 5.196175 3.449311 5.984756 4.899117 6.421831 3.916635 6.380264 2.171173 7.030545 5.911008 7.232325 7.009274 3.436219 7.673747 1.095703 8.225413 2.181944 8.515611 9.282990 4.174320 6.919764 5.010752 5.880092 2.501655 7.079534 6.082675 8.211228 4.346892 8.172301 0.000000 6.077592 7.290046 4.740239 4.948253 5.668701 3.449029 5.632151 4.975021 5.484511 3.914972 7.039578 2.175031 6.257528 5.677005 6.283754 6.722911 3.437638 8.039151 1.095757 7.908877 2.178511 7.751146 5.986114 4.855366 4.583568 5.009451 7.450758 2.494374 7.003760 6.055879 6.903595 4.346706 9.072446 0.000000 6.336632 9.318782 5.475427 6.208835 3.945988 6.268304 5.842194 7.601824 3.445817 6.455764 3.443141 7.150793 6.965975 8.507916 8.229063 2.180553 7.467950 2.184458 8.077254 1.095770 8.227049 10.637514 4.867001 8.101972 4.343221 6.076801 4.348632 7.323535 7.034572 9.558915 2.515115 7.863785 2.517659 8.864846 0.000000 6.334693 9.414682 5.476122 6.274683 6.206804 3.946356 7.204508 6.433451 5.838604 3.443272 7.593206 3.445653 8.131286 7.457976 8.251759 6.964727 2.184424 8.485897 2.180627 8.217455 1.095816 9.875711 7.406274 6.016834 4.871158 4.348727 8.087144 4.343617 8.949561 7.823292 7.008542 2.517271 9.538449 2.515158 9.109667 0.000000 6.949450 2.133911 6.647520 5.206465 7.661703 7.346923 5.126365 4.226442 8.732531 8.615924 7.768814 7.067942 4.094940 2.880671 2.778795 9.757201 9.486900 8.903239 8.112432 9.841682 9.267536 1.107209 6.121708 4.746855 8.914943 9.035209 7.156442 6.230195 4.524866 2.385979 10.626697 10.477270 9.201616 8.168267 10.766204 10.121251 0.000000 7.311870 2.134007 6.630601 5.207287 7.730505 7.010880 5.128005 4.222145 8.589573 8.318655 8.132136 6.395646 4.095028 2.875806 2.777003 9.689512 8.981874 9.284712 7.241784 10.012447 8.506582 1.107310 6.122124 4.747613 8.563351 8.936308 7.729983 5.461421 4.524670 2.384231 10.432009 10.018527 9.761069 7.079967 10.963878 9.250868 1.809726 0.000000 8.306418 2.048486 7.644997 6.133692 8.529001 8.279002 5.718213 5.364300 9.426858 9.636310 8.681221 7.787920 4.431674 3.963494 3.327670 10.362802 10.432300 9.688735 8.758244 10.490299 10.042335 1.099697 6.591235 6.049947 9.554018 10.162499 8.208060 6.806334 4.492915 3.684389 11.135499 11.479800 10.003813 8.636471 11.348790 10.842850 1.804673 1.804743 0.000000 C20H17ClO 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 0 291.66639999999984 AuxInfo=1/0/N:22,20,21,16,18,17,19,9,11,10,12,7,8,13,14,5,6,4,15,3,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:39ClOCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s4;s4;s5;s6;s5;s6;s7;s8;s2s13s14;s9;s10;s11;s12;s16s18;s17s19;s2;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3246478 0.1965953 0.1510243 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= 14535 NPrTT= 73665 LenC2= 12771 LenP2D= 40406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 6.02D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 252 252 252 252 252 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1306.07479686126 -1306.15001105247 -0.075214191209 -1306.32898567274 -0.178974620276 -1306.34256016287 -0.013574490130 -1306.36874940834 -0.026189245469 -1306.37231451057 -0.003565102232 -1306.37263914365 -0.000324633075 -1306.37267164814 -0.000032504490 -1306.37288587597 -0.000214227834 -1306.37289030610 -0.000004430126 -1306.37288845235 0.000001853748 -1306.37289094031 -0.000002487961 -1306.37289096802 -0.000000027710 -1306.37289096955 -0.000000001526 -1306.37289096988 -0.000000000333 -1306.37289096990 -0.000000000023 -1306.37289096990 0.000000000003 -1306.37289097 17 1.300603860445e+03 -6.675611117556e+03 2.261226910223e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 228136 IEndB= 228136 NGot= 402653184 MDV= 402510595 LenX= 402510595 LenY= 402441510 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652528 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= 790000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 5.48D+02 1.04D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 1.24D+02 1.94D+00. 117 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 6.08D-01 7.94D-02. 117 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 3.01D-04 1.79D-03. 87 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 6.22D-08 1.72D-05. 16 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 5.65D-12 2.41D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 4.56D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 574 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.013 2.403 239.966 2.090 -1.688 175.817 485.239 -0.976 438.740 -8.624 -0.819 384.449 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5932.400S 2017-06-14T19:13:58.000+02:00 -100.66053 -18.79796 -9.98302 -9.97012 -9.95523 -9.92332 -9.92314 -9.91831 -9.91138 -9.91085 -9.91033 -9.91031 -9.91028 -9.90960 -9.90900 -9.90890 -9.90868 -9.90842 -9.90831 -9.90620 -9.90587 -9.90568 -9.13929 -6.96421 -6.95198 -6.95195 -0.97352 -0.80593 -0.77803 -0.77675 -0.74499 -0.69233 -0.68924 -0.68355 -0.67719 -0.67508 -0.67309 -0.64221 -0.60239 -0.56094 -0.55313 -0.54676 -0.53989 -0.53598 -0.50762 -0.48424 -0.47151 -0.46003 -0.43537 -0.42966 -0.41734 -0.41594 -0.40608 -0.40486 -0.39865 -0.39104 -0.38328 -0.37961 -0.37601 -0.37472 -0.37067 -0.35381 -0.33925 -0.33589 -0.32641 -0.32197 -0.31658 -0.31284 -0.30209 -0.29964 -0.29839 -0.28304 -0.27830 -0.24716 -0.24114 -0.23627 -0.22862 -0.22751 -0.21868 -0.21785 -0.19523 -0.08275 -0.05046 -0.04516 -0.03856 -0.03363 -0.03231 0.00331 0.03964 0.08566 0.08816 0.09004 0.09196 0.09803 0.09953 0.10711 0.12854 0.13034 0.13579 0.13650 0.13863 0.14891 0.15065 0.15454 0.15555 0.15967 0.16202 0.16282 0.16484 0.18298 0.19325 0.19689 0.20051 0.21069 0.21271 0.21818 0.22747 0.23285 0.23885 0.24318 0.25401 0.26369 0.26619 0.26886 0.27093 0.28550 0.28644 0.29333 0.29603 0.29829 0.30881 0.31620 0.32482 0.33178 0.33709 0.34019 0.34073 0.35019 0.35116 0.35799 0.36569 0.36671 0.37173 0.37656 0.38218 0.38376 0.38771 0.39140 0.39769 0.40082 0.40754 0.41474 0.41739 0.42584 0.42843 0.42996 0.43640 0.43906 0.44542 0.45406 0.45989 0.46496 0.48020 0.48391 0.50287 0.50845 0.51471 0.52964 0.53530 0.54297 0.57005 0.58058 0.58432 0.59511 0.60646 0.61671 0.61953 0.62255 0.64142 0.64700 0.65975 0.66154 0.66793 0.66916 0.67284 0.67861 0.70899 0.72239 0.73085 0.73602 0.75589 0.76074 0.78602 0.78838 0.83366 0.84448 0.86523 0.86841 0.88645 0.90739 0.91933 0.91958 0.92613 0.93612 0.95925 0.96515 0.97597 0.99402 0.99956 1.01921 1.04427 1.04672 1.04715 1.05746 1.06601 1.09286 1.10496 1.11146 1.12420 1.14797 1.16876 1.17415 1.19901 1.20590 1.22549 1.25410 1.27153 1.29391 1.31090 1.37730 1.38400 1.41451 1.49860 1.51254 1.51935 1.79065 5.98202 5.98279 5.98393 8.74904 22.27147 22.38001 22.38925 22.50782 22.53802 22.55365 22.55855 22.57083 22.57678 22.57971 22.63600 22.66591 22.66685 22.67834 22.68867 22.71922 22.74159 22.77816 22.77868 22.78542 41.55603 217.62809 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 Cl O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.099877 -0.262748 -0.452433 0.418659 0.408742 0.413717 -0.353220 -0.343121 -0.382149 -0.346505 -0.349355 -0.382743 -0.376823 -0.375821 0.317506 -0.242323 -0.244320 -0.244855 -0.243493 -0.239799 -0.240467 -0.537577 0.261641 0.270009 0.260880 0.271841 0.272799 0.261402 0.252157 0.242857 0.227967 0.228950 0.229269 0.227793 0.229386 0.229205 0.224166 0.221812 0.246872 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 22 Cl O C C C C C C C C C C C C C C C C C C C C -0.099877 -0.262748 -0.452433 0.418659 0.408742 0.413717 -0.091579 -0.073112 -0.121270 -0.074664 -0.076556 -0.121341 -0.124667 -0.132964 0.317506 -0.014356 -0.015370 -0.015586 -0.015700 -0.010413 -0.011262 0.155273 0.00000 5.39687194e-01 4.41255774e-01 -7.21252120e-01 2.80012960e+02 2.40325393e+00 2.39965745e+02 2.09033355e+00 -1.68778038e+00 1.75816925e+02 -5.2550 -0.0011 -0.0009 -0.0007 3.8288 6.8459 26.1166 30.2893 41.4170 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.0045 30.2273 41.4064 53.4872 67.6687 78.8291 109.7815 138.2924 153.3184 180.8767 201.9360 233.7057 242.6835 259.1682 264.7955 281.4369 299.7147 321.3237 364.8914 400.4017 402.9278 413.9127 448.8643 482.6534 501.3807 526.4050 569.3526 613.0920 615.1223 617.8164 630.7382 648.5043 695.2213 702.4952 706.3332 739.2977 760.3722 775.8911 791.5495 815.8584 838.0072 852.9484 856.9795 894.7462 898.3337 935.9709 938.4658 953.7360 966.9050 979.9462 981.9784 986.6088 989.7947 990.0612 997.1255 997.2646 1003.7634 1028.2978 1031.5701 1088.0021 1088.5137 1112.2267 1119.1794 1147.3993 1157.7137 1173.3715 1173.5390 1182.5374 1194.6826 1196.4198 1226.8889 1232.0101 1239.7584 1304.9689 1317.4739 1322.8789 1365.8862 1377.4677 1379.4320 1418.9800 1431.8621 1434.9234 1436.8816 1467.4868 1473.1378 1477.1569 1479.3591 1496.9580 1574.1469 1585.1576 1587.3223 1606.5810 1608.0150 1617.2186 2962.0256 3051.1790 3125.7204 3126.2578 3127.1470 3136.0698 3136.6156 3144.3479 3150.4555 3150.8164 3151.6032 3159.5968 3159.8287 3165.5709 3168.8176 3169.3054 3173.0329 3.9140 4.1085 4.7182 4.1233 4.8873 4.1924 3.8832 7.1123 7.3435 3.7829 4.0505 4.3939 1.3410 4.8196 4.8851 11.1010 4.9758 4.3490 5.7608 2.8312 2.8514 2.9929 4.3387 3.8710 3.8626 2.8379 4.7604 5.9266 6.3909 5.9648 6.0299 5.5183 4.2660 1.7517 1.7100 3.4082 2.4544 2.9514 2.6044 1.3097 1.6626 1.2523 1.2606 3.6742 4.1500 1.5164 1.6733 1.4096 1.3511 1.3956 1.3834 8.6624 6.1933 6.0776 1.3193 1.3212 2.6568 2.3324 2.1120 1.6122 1.6147 1.2591 1.3600 3.1426 1.3478 1.0523 1.0519 1.2884 1.1166 1.1183 4.0364 2.9262 3.8629 1.2889 1.3662 1.3298 5.2666 7.5239 8.6203 3.7121 2.2194 2.1464 1.2283 1.0503 1.0786 2.1746 2.1990 2.3478 7.0865 6.0243 6.0980 5.9982 6.0462 6.3224 1.0329 1.1041 1.0848 1.0848 1.0995 1.0886 1.0886 1.0877 1.0929 1.0921 1.0887 1.0954 1.0952 1.0955 1.1005 1.1004 1.0967 0.0016 0.0022 0.0048 0.0070 0.0132 0.0153 0.0276 0.0801 0.1017 0.0729 0.0973 0.1414 0.0465 0.1907 0.2018 0.5181 0.2633 0.2646 0.4519 0.2674 0.2728 0.3021 0.5150 0.5313 0.5721 0.4633 0.9092 1.3125 1.4247 1.3414 1.4134 1.3674 1.2148 0.5093 0.5027 1.0975 0.8361 1.0468 0.9614 0.5136 0.6879 0.5368 0.5455 1.7331 1.9732 0.7827 0.8683 0.7554 0.7442 0.7896 0.7860 4.9679 3.5749 3.5100 0.7729 0.7741 1.5771 1.4531 1.3242 1.1245 1.1273 0.9177 1.0037 2.4377 1.0643 0.8536 0.8535 1.0615 0.9389 0.9431 3.5798 2.6169 3.4982 1.2932 1.3972 1.3712 5.7891 8.4112 9.6643 4.4037 2.6809 2.6039 1.4941 1.3326 1.3791 2.7956 2.8354 3.0998 10.3460 8.9186 9.0524 9.1217 9.2111 9.7425 5.3392 6.0559 6.2446 6.2468 6.3352 6.3080 6.3099 6.3360 6.3910 6.3880 6.3715 6.4429 6.4429 6.4680 6.5107 6.5123 6.5056 0.7624 0.0783 0.4565 0.6218 0.7018 2.5056 1.4216 4.1818 4.1740 0.9324 0.4383 1.1357 1.0715 1.1702 1.4262 27.4299 1.2621 4.6822 1.9653 0.1602 0.3767 0.5466 2.9593 0.5426 2.5885 5.7362 36.2763 5.4760 2.9220 12.8411 17.5439 33.1085 5.4869 41.8492 109.5585 28.9126 32.8861 37.2865 22.1035 11.1674 37.4676 1.0974 1.7478 15.6481 4.2480 0.3556 0.1585 1.0634 1.3224 0.5069 0.1735 44.5249 0.2103 1.4874 0.0270 0.0277 10.3393 6.7525 10.2879 2.4966 4.1319 0.1572 6.7414 9.3738 3.5215 0.2595 0.4568 155.2040 8.7336 1.2192 34.2407 0.5183 238.9464 3.4393 3.7972 3.1815 14.1886 2.6932 1.3345 1.9165 20.0920 24.5269 5.3667 13.7277 64.8938 4.1423 14.8075 84.3306 13.9348 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