Gaussian 09 GINC-KIMIK2022 CBGUSER 000166357 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 184.14919999999995 0 1 AuxInfo=1/0/N:12,13,14,15,10,8,7,9,5,4,2,11,3,6,1/E:(1,2)(3,4)/CRV:12.3,15.1/rA:39O1CCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s3;s4;s4;s7s8;s1s6s9;s3;s3;s6;s6;s2;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22778.inp" -scrdir="/scratch/" chk=000166357.chk nprocshared=4 mem=7GB #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 000166357 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 16 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 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 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 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 13 13 13 14 14 14 15 15 15 11 3 4 5 16 7 12 13 8 9 17 6 18 19 11 14 15 10 20 21 10 22 23 11 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.2316 1.5698 1.5497 1.5465 1.0992 1.5507 1.5435 1.5453 1.5336 1.5311 1.0984 1.5445 1.0957 1.0978 1.5311 1.539 1.5355 1.5245 1.0985 1.0974 1.5216 1.0967 1.0978 1.5129 1.0954 1.0966 1.0962 1.0958 1.0934 1.0952 1.0965 1.0945 1.0957 1.0964 1.0961 1.0958 1.0962 1.0957 1.0964 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A78 A79 A80 A81 3 3 3 4 4 5 2 2 2 7 7 12 2 2 2 8 8 9 2 2 2 6 6 18 5 5 5 11 11 14 3 3 3 10 10 20 4 4 4 10 10 22 4 4 4 11 11 24 7 7 7 8 8 26 1 1 6 3 3 3 28 28 29 3 3 3 31 31 32 6 6 6 34 34 35 6 6 6 37 37 38 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 5 16 5 16 16 7 12 13 12 13 13 8 9 17 9 17 17 6 18 19 18 19 19 11 14 15 14 15 15 10 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 6 9 9 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 112.4312 113.6754 106.3214 109.0804 107.269 107.7287 109.2555 112.7376 110.3626 109.5098 107.2874 107.5317 111.6461 111.3144 108.5688 109.4095 108.2382 107.5241 114.2764 110.1512 108.6241 108.6677 108.2738 106.5513 109.0697 108.6069 111.8274 109.8825 108.9114 108.528 113.4789 109.3428 110.2902 108.3549 108.9406 106.1563 112.1015 109.9107 109.8079 109.1571 109.0618 106.646 111.3887 111.5889 109.7161 108.3071 108.29 107.4104 111.2214 109.3507 110.3705 109.3522 109.9138 106.5126 122.434 120.3896 117.0148 112.4801 111.5978 110.8164 107.5791 107.3115 106.7756 112.0199 111.2117 110.975 107.8769 106.9963 107.5418 111.4105 111.1977 111.2399 107.703 107.1942 107.9043 111.1075 110.8565 112.5088 107.826 107.6725 106.6347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 4 4 4 5 5 5 16 16 16 3 3 3 5 5 5 16 16 16 3 3 3 4 4 4 16 16 16 2 2 2 12 12 12 13 13 13 2 2 2 7 7 7 13 13 13 2 2 2 7 7 7 12 12 12 2 2 2 9 9 9 17 17 17 2 2 2 8 8 8 17 17 17 2 2 2 18 18 18 19 19 19 5 5 14 14 15 15 5 5 5 11 11 11 15 15 15 5 5 5 11 11 11 14 14 14 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 24 24 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 7 12 13 7 12 13 7 12 13 8 9 17 8 9 17 8 9 17 6 18 19 6 18 19 6 18 19 10 20 21 10 20 21 10 20 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 11 14 15 11 14 15 11 14 15 1 9 1 9 1 9 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 1 6 1 6 1 6 -52.064 69.9389 -169.8007 -176.6159 -54.613 65.6475 65.0347 -172.9624 -52.702 53.2852 175.8752 -65.9583 -179.668 -57.0779 61.0886 -63.2477 59.3424 177.5089 -176.8711 -54.2194 62.1327 56.7927 179.4444 -64.2035 -59.334 63.3177 179.6698 53.7969 -67.2905 176.3374 -70.1292 168.7834 52.4113 173.4492 52.3617 -64.0103 -54.2819 66.7397 -174.4044 67.5774 -171.401 -52.5451 -176.1556 -55.1341 63.7218 -67.2524 53.5552 173.2274 173.8061 -65.3864 54.2858 56.0878 176.8953 -63.4325 -54.3062 -175.893 67.0878 -177.9795 60.4337 -56.5855 65.1329 -56.4539 -173.4731 54.1625 -67.0209 174.056 178.031 56.8476 -62.0755 -64.6314 174.1852 55.2621 -50.8184 -170.5588 69.7033 -174.2734 65.9862 -53.7517 70.3715 -49.3688 -169.1067 -136.6756 47.932 -17.7275 166.8802 101.0292 -74.3631 -178.715 -58.5562 61.7425 62.053 -177.7882 -57.4894 -56.9392 63.2195 -176.4817 58.9927 178.8752 -61.8181 179.6067 -60.5108 58.7959 -60.7916 59.0909 178.3976 -56.0168 -176.8895 66.2552 65.624 -55.2487 -172.104 -179.3005 59.8269 -57.0285 55.2033 176.075 -67.3327 177.2213 -61.9069 54.6854 -66.6185 54.2533 170.8456 133.6295 -50.8786 -103.2902 72.2017 12.896 -171.6121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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= 9591 NPrTT= 47358 LenC2= 9144 LenP2D= 30811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.11D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00173 0.00230 0.00236 0.00265 0.00312 0.00490 0.00521 0.00558 0.00668 0.01477 0.01637 0.02236 0.02685 0.03347 0.03554 0.03858 0.04063 0.04271 0.04352 0.04591 0.04641 0.04743 0.04804 0.04879 0.04942 0.05046 0.05199 0.05276 0.05292 0.05417 0.05441 0.05467 0.05504 0.05508 0.05530 0.05682 0.05710 0.05834 0.06440 0.07456 0.07539 0.08066 0.08225 0.08482 0.08594 0.08736 0.09134 0.09246 0.10212 0.11481 0.12272 0.12754 0.14051 0.15261 0.15488 0.15653 0.15989 0.15999 0.16000 0.16000 0.16000 0.16000 0.16017 0.16042 0.16057 0.16110 0.16363 0.16779 0.18400 0.19805 0.22360 0.25031 0.25761 0.26376 0.27001 0.27528 0.27610 0.28210 0.28272 0.28457 0.28919 0.28967 0.29143 0.29599 0.30565 0.30886 0.33526 0.33849 0.33896 0.33906 0.33966 0.33970 0.34022 0.34045 0.34063 0.34080 0.34087 0.34097 0.34117 0.34133 0.34147 0.34147 0.34162 0.34177 0.34232 0.34255 0.34405 0.34577 0.34657 0.34902 0.86739 RFO step: Lambda=-1.35909913D-07. 1 2 0.00060955 0.00000026 0.00000036 0.00000030 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 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 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.38394 2.98203 2.94038 2.92767 2.10568 2.95167 2.93659 2.93411 2.92311 2.94044 2.10092 2.95851 2.09197 2.09545 2.91964 2.92025 2.94991 2.91683 2.09960 2.09506 2.91669 2.09389 2.10020 2.88413 2.09876 2.08773 2.09274 2.09392 2.08699 2.08795 2.09130 2.08797 2.09206 2.09144 2.08509 2.09025 2.08722 2.09050 2.08842 2.08591 1.96975 1.97887 1.83841 1.91538 1.86423 1.89041 1.89023 1.96239 1.92104 1.91772 1.87709 1.89357 1.95732 1.92687 1.88809 1.92129 1.88825 1.87964 2.00993 1.92753 1.90219 1.87516 1.88046 1.86253 1.89692 1.91473 1.93150 1.92734 1.89127 1.90207 1.98847 1.89346 1.89934 1.89530 1.92269 1.86005 1.95160 1.91500 1.89749 1.93011 1.90532 1.86181 1.97047 1.88793 1.93900 1.89929 1.88967 1.87484 1.93054 1.91641 1.92344 1.91935 1.91549 1.85729 2.13332 2.11825 2.03159 1.96622 1.94582 1.91840 1.87980 1.87619 1.87367 1.95861 1.93826 1.92439 1.88623 1.87359 1.87976 1.93859 1.92183 1.93891 1.89797 1.87063 1.89439 1.90679 1.93083 1.96997 1.88519 1.88161 1.88700 -0.91899 1.20338 -2.96660 -3.11055 -0.98817 1.12503 1.10859 -3.05222 -0.93902 0.93510 3.08455 -1.14592 -3.12266 -0.97320 1.07951 -1.07704 1.07241 3.12512 -3.07007 -0.94256 1.09818 0.99279 3.12031 -1.12215 -1.03637 1.09115 3.13188 0.95920 -1.15400 3.11198 -1.19044 2.97955 0.96235 3.03482 0.92163 -1.09558 -0.96234 1.15351 -3.05417 1.14429 -3.02304 -0.94754 -3.09122 -0.97536 1.10015 -1.18577 0.92760 3.00979 3.04166 -1.12816 0.95403 0.96816 3.08153 -1.11947 -0.93611 -3.08435 1.16877 -3.08870 1.04624 -0.98382 1.14482 -1.00342 -3.03348 0.93107 -1.17170 3.05779 3.10135 0.99858 -1.05512 -1.12684 3.05358 0.99988 -0.88525 -2.99415 1.18961 -3.04076 1.13353 -0.96589 1.24145 -0.86745 -2.96687 -2.31236 0.82165 -0.21124 2.92277 1.87087 -1.27831 -3.13353 -1.03002 1.06921 1.05925 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-0.00027 0.00046 0.00047 0.00044 0.00040 0.00042 0.00039 0.00042 0.00043 0.00040 0.00015 0.00008 0.00013 0.00010 0.00004 0.00008 0.00015 0.00008 0.00013 0.00037 0.00046 0.00014 0.00034 0.00043 0.00012 0.00033 0.00041 0.00010 -0.00059 -0.00020 -0.00041 -0.00041 -0.00002 -0.00023 -0.00063 -0.00025 -0.00045 0.00157 0.00098 0.00119 0.00060 0.00151 0.00092 0.00001 -0.00013 -0.00007 0.00052 0.00038 0.00044 0.00014 0.00000 0.00007 0.00015 0.00016 0.00021 -0.00001 0.00000 0.00004 0.00012 0.00013 0.00018 -0.00008 0.00000 -0.00010 -0.00004 0.00003 -0.00007 0.00009 0.00017 0.00007 -0.00018 -0.00023 -0.00012 -0.00010 -0.00015 -0.00004 -0.00013 -0.00017 -0.00007 -0.00144 -0.00086 -0.00150 -0.00091 -0.00125 -0.00067 2.38389 2.98174 2.94037 2.92784 2.10577 2.95161 2.93665 2.93423 2.92314 2.94052 2.10103 2.95857 2.09203 2.09545 2.92000 2.92036 2.94957 2.91695 2.09966 2.09511 2.91676 2.09395 2.10027 2.88448 2.09877 2.08778 2.09280 2.09398 2.08708 2.08800 2.09134 2.08800 2.09211 2.09149 2.08513 2.09034 2.08721 2.09061 2.08849 2.08600 1.96967 1.97878 1.83861 1.91533 1.86431 1.89037 1.89018 1.96223 1.92115 1.91761 1.87718 1.89370 1.95727 1.92695 1.88812 1.92128 1.88826 1.87960 2.00987 1.92746 1.90213 1.87509 1.88056 1.86272 1.89662 1.91463 1.93156 1.92722 1.89154 1.90225 1.98832 1.89354 1.89929 1.89535 1.92269 1.86014 1.95168 1.91502 1.89742 1.93011 1.90530 1.86180 1.97014 1.88802 1.93903 1.89933 1.88965 1.87504 1.93047 1.91642 1.92342 1.91932 1.91552 1.85738 2.13342 2.11837 2.03136 1.96619 1.94578 1.91836 1.87978 1.87625 1.87375 1.95863 1.93820 1.92434 1.88626 1.87362 1.87979 1.93863 1.92170 1.93884 1.89790 1.87070 1.89455 1.90691 1.93102 1.97015 1.88504 1.88141 1.88683 -0.91952 1.20257 -2.96728 -3.11087 -0.98878 1.12456 1.10824 -3.05286 -0.93951 0.93528 3.08473 -1.14573 -3.12270 -0.97325 1.07947 -1.07711 1.07234 3.12506 -3.07016 -0.94283 1.09805 0.99293 3.12025 -1.12205 -1.03629 1.09104 3.13192 0.95968 -1.15353 3.11232 -1.18966 2.98032 0.96299 3.03545 0.92224 -1.09509 -0.96247 1.15331 -3.05432 1.14391 -3.02349 -0.94793 -3.09147 -0.97569 1.09987 -1.18532 0.92807 3.01023 3.04206 -1.12774 0.95442 0.96857 3.08196 -1.11907 -0.93596 -3.08427 1.16890 -3.08860 1.04628 -0.98374 1.14497 -1.00334 -3.03336 0.93144 -1.17124 3.05793 3.10169 0.99901 -1.05501 -1.12651 3.05399 0.99997 -0.88584 -2.99435 1.18921 -3.04117 1.13350 -0.96612 1.24081 -0.86770 -2.96733 -2.31079 0.82264 -0.21005 2.92337 1.87238 -1.27738 -3.13352 -1.03015 1.06915 1.05977 -3.12005 -1.02076 -1.01616 1.08720 -3.09669 1.07702 -3.13303 -1.01604 -3.12805 -1.05492 1.06207 -1.02998 1.04315 -3.12304 -0.99137 -3.11275 1.12990 1.12083 -1.00055 -3.04109 -3.13125 1.03055 -1.00998 0.94962 3.06929 -1.17630 3.08935 -1.07417 0.96343 -1.15064 0.96903 3.00663 2.24989 -0.88361 -1.93709 1.21260 0.09581 -3.03769 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000016 0.004544 0.000610 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.941611e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 12 12 12 13 13 13 14 14 14 15 15 15 11 3 4 5 16 7 12 13 8 9 17 6 18 19 11 14 15 10 20 21 10 22 23 11 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.2615 1.578 1.556 1.5493 1.1143 1.562 1.554 1.5527 1.5468 1.556 1.1118 1.5656 1.107 1.1089 1.545 1.5453 1.561 1.5435 1.1111 1.1087 1.5434 1.108 1.1114 1.5262 1.1106 1.1048 1.1074 1.1081 1.1044 1.1049 1.1067 1.1049 1.1071 1.1067 1.1034 1.1061 1.1045 1.1062 1.1051 1.1038 -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 = -0.0001|-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 = 0.0001|-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 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 A78 A79 A80 A81 3 3 3 4 4 5 2 2 2 7 7 12 2 2 2 8 8 9 2 2 2 6 6 18 5 5 5 11 11 14 3 3 3 10 10 20 4 4 4 10 10 22 4 4 4 11 11 24 7 7 7 8 8 26 1 1 6 3 3 3 28 28 29 3 3 3 31 31 32 6 6 6 34 34 35 6 6 6 37 37 38 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 4 5 16 5 16 16 7 12 13 12 13 13 8 9 17 9 17 17 6 18 19 18 19 19 11 14 15 14 15 15 10 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 6 9 9 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 112.8584 113.3812 105.3334 109.7433 106.8124 108.3125 108.302 112.4369 110.0677 109.8775 107.5493 108.4933 112.1463 110.4017 108.1798 110.0819 108.1888 107.6954 115.1605 110.4391 108.9873 107.439 107.7427 106.7153 108.6854 109.7062 110.6668 110.4282 108.3621 108.9805 113.9309 108.4875 108.8239 108.5928 110.1622 106.5729 111.8184 109.7216 108.718 110.5873 109.167 106.6741 112.8995 108.1702 111.0964 108.8212 108.2699 107.4206 110.6115 109.802 110.2052 109.9707 109.7497 106.4151 122.23 121.3667 116.4018 112.6562 111.4875 109.9162 107.7044 107.4978 107.3531 112.22 111.0539 110.2595 108.0732 107.3486 107.7022 111.0729 110.113 111.0915 108.7454 107.1791 108.5403 109.2509 110.6283 112.871 108.0135 107.8081 108.1169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 4 4 4 5 5 5 16 16 16 3 3 3 5 5 5 16 16 16 3 3 3 4 4 4 16 16 16 2 2 2 12 12 12 13 13 13 2 2 2 7 7 7 13 13 13 2 2 2 7 7 7 12 12 12 2 2 2 9 9 9 17 17 17 2 2 2 8 8 8 17 17 17 2 2 2 18 18 18 19 19 19 5 5 14 14 15 15 5 5 5 11 11 11 15 15 15 5 5 5 11 11 11 14 14 14 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 24 24 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 7 12 13 7 12 13 7 12 13 8 9 17 8 9 17 8 9 17 6 18 19 6 18 19 6 18 19 10 20 21 10 20 21 10 20 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 11 14 15 11 14 15 11 14 15 1 9 1 9 1 9 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 8 26 27 8 26 27 8 26 27 7 26 27 7 26 27 7 26 27 1 6 1 6 1 -52.6544 68.9488 -169.9737 -178.2213 -56.6182 64.4594 63.5176 -174.8793 -53.8017 53.5775 176.732 -65.6564 -178.915 -55.7605 61.8512 -61.7101 61.4444 179.056 -175.9021 -54.0045 62.921 56.8827 178.7803 -64.2942 -59.3796 62.5181 179.4435 54.958 -66.119 178.3036 -68.2071 170.7159 55.1385 173.8824 52.8054 -62.772 -55.1383 66.0912 -174.9909 65.5628 -173.2077 -54.2898 -177.1137 -55.8842 63.0337 -67.9398 53.1473 172.448 174.2743 -64.6387 54.662 55.4714 176.5585 -64.1408 -53.6354 -176.7203 66.9656 -176.9697 59.9453 -56.3688 65.5932 -57.4918 -173.8059 53.3465 -67.1333 175.1983 177.6941 57.2143 -60.4541 -64.5631 174.9571 57.2887 -50.7211 -171.5522 68.1599 -174.2226 64.9463 -55.3416 71.1298 -49.7014 -169.9893 -132.4884 47.0773 -12.1031 167.4626 107.1927 -73.2416 -179.5378 -59.0157 61.2613 60.6905 -178.7874 -58.5104 -58.23 62.2921 -177.4309 61.7001 -179.5189 -58.2269 -179.2233 -60.4424 60.8497 -59.0203 59.7607 -178.9473 -56.7971 -178.3476 64.7442 64.2213 -57.3292 -174.2375 -179.4126 59.0368 -57.8714 54.4195 175.8705 -67.3901 177.0122 -61.5369 55.2025 -65.9195 55.5315 172.2709 128.9917 -50.5781 -110.9012 69.529 5.5612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 184.14919999999995 AuxInfo=1/0/N:12,13,14,15,10,8,7,9,5,4,2,11,3,6,1/E:(1,2)(3,4)/CRV:12.3,15.1/rA:39O1CCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s3;s4;s4;s7s8;s1s6s9;s3;s3;s6;s6;s2;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.144102 0.000000 5.588159 1.569751 0.000000 3.537080 1.549691 2.592704 0.000000 3.562231 1.546455 2.608683 2.521882 0.000000 2.425713 2.596382 3.999712 3.015680 1.544542 0.000000 6.409596 2.544437 1.550665 2.959490 3.948397 5.140336 0.000000 4.792392 2.550851 3.005344 1.533611 3.899190 4.445059 2.513667 0.000000 2.385612 2.543758 3.947979 1.531099 2.953938 2.595739 4.358832 2.501372 0.000000 6.037498 2.977065 2.571440 2.534380 4.411561 5.358632 1.524491 1.521569 3.870356 0.000000 1.231614 2.947776 4.440600 2.514531 2.505064 1.531147 5.273433 3.856271 1.512945 5.046501 0.000000 5.882802 2.592222 1.543532 3.206898 3.076771 4.544205 2.527006 3.760263 4.612292 3.136356 4.908037 0.000000 6.541887 2.557404 1.545330 3.939437 3.139596 4.526057 2.493350 4.364215 5.088463 3.883529 5.363334 2.491502 0.000000 2.771456 3.912514 5.108488 4.340370 2.504220 1.539020 6.417404 5.841916 3.902347 6.675803 2.513131 5.327900 5.481026 0.000000 3.316799 3.192897 4.587677 3.800575 2.550899 1.535523 5.557773 4.952153 3.201285 5.925515 2.495247 5.500177 4.795914 2.495658 0.000000 4.479811 1.099204 2.154571 2.149685 2.152912 2.811778 2.768492 2.783633 2.743474 3.331713 3.250537 3.499586 2.682980 4.250941 2.834412 0.000000 3.563188 2.166138 2.863693 1.098412 2.744585 3.345458 3.360829 2.147762 2.136250 2.800125 2.764554 2.904698 4.311743 4.389089 4.455563 3.053494 0.000000 4.460191 2.181630 2.814222 3.481823 1.095686 2.160903 4.261054 4.718532 3.956337 5.036630 3.449561 3.327701 2.763691 2.768958 2.727933 2.507687 3.749644 0.000000 3.642077 2.163561 2.852814 2.771014 1.097787 2.157330 4.238142 4.189255 3.345959 4.563590 2.806194 2.729548 3.559997 2.626300 3.476618 3.055741 2.538165 1.758117 0.000000 6.686948 2.828438 2.177100 3.361944 4.277840 5.311644 1.098530 2.782147 4.531249 2.141394 5.505323 3.471969 2.649195 6.686339 5.420650 2.603643 4.031358 4.488875 4.804308 0.000000 7.402191 3.506773 2.188428 3.961376 4.777076 6.086340 1.097447 3.456274 5.411824 2.148154 6.284270 2.708455 2.760408 7.272381 6.541502 3.777833 4.189732 4.964245 4.941608 1.755586 0.000000 4.871873 3.499335 3.995625 2.168046 4.685626 5.048775 3.457592 1.096744 2.741506 2.147852 4.158379 4.509654 5.417654 6.368689 5.640936 3.790758 2.455441 5.604684 4.842195 3.776677 4.275503 0.000000 5.094288 2.849555 3.423124 2.167527 4.243322 4.625120 2.800015 1.097805 2.709041 2.147418 4.115102 4.494543 4.524656 6.123536 4.783761 2.637619 3.058743 4.954737 4.770324 2.619391 3.783350 1.760063 0.000000 2.978043 2.865420 4.285741 2.185918 3.422558 2.930895 4.533875 2.736844 1.095358 4.156064 2.128359 5.236560 5.239258 4.343893 2.975049 2.621151 3.063791 4.260510 4.071835 4.437863 5.627338 3.067794 2.483515 0.000000 2.491439 3.491040 4.748658 2.163230 3.915167 3.502917 4.978980 2.751496 1.096573 4.175972 2.129034 5.237074 6.019705 4.618515 4.171447 3.765490 2.431322 4.964292 4.109728 5.221721 5.984323 2.535010 3.065618 1.766657 0.000000 6.909335 3.961286 3.508245 3.475849 5.446943 6.329757 2.152466 2.149924 4.646900 1.096174 5.947389 4.109623 4.640224 7.698261 6.766348 4.129198 3.798649 6.036767 5.652167 2.432395 2.470461 2.484472 2.434135 4.780461 4.836899 0.000000 6.159113 3.410837 2.875891 2.839375 4.634580 5.653036 2.165145 2.156795 4.232412 1.095802 5.278179 2.859799 4.284483 6.817204 6.457927 4.033791 2.662540 5.309297 4.522187 3.055338 2.467680 2.446322 3.053924 4.751052 4.400123 1.756473 0.000000 5.500914 2.829343 2.206478 2.882232 3.341402 4.618349 2.859776 3.407375 4.271359 2.899056 4.653536 1.093372 3.471827 5.395651 5.738969 3.846189 2.268330 3.882395 2.812783 3.888958 3.134506 3.932170 4.331068 5.045479 4.694300 3.892735 2.330968 0.000000 5.782856 2.913466 2.196897 3.714557 2.818310 4.290576 3.491476 4.576921 4.925218 4.161323 4.882493 1.095173 2.703928 4.787306 5.335230 3.839926 3.344749 2.877604 2.271730 4.321495 3.696201 5.319792 5.280478 5.596596 5.610879 5.169697 3.888810 1.765833 0.000000 6.968543 3.542734 2.188056 4.143857 4.115975 5.612430 2.715227 4.414368 5.611176 3.443930 5.993170 1.096457 2.763732 6.370198 6.496041 4.324986 3.848132 4.224391 3.783022 3.681098 2.434023 5.133781 5.121458 6.187821 6.193038 4.232813 3.075524 1.763844 1.759201 0.000000 6.439780 2.880991 2.203261 4.353992 2.883355 4.265855 3.471095 5.078075 5.364189 4.745775 5.329799 2.718280 1.094531 4.950460 4.606405 3.118218 4.607410 2.207306 3.213831 3.701727 3.740569 6.098957 5.302784 5.592854 6.335593 5.597930 5.022549 3.729030 2.468991 3.087581 0.000000 6.668406 2.759207 2.194056 4.160395 3.440128 4.584405 2.783554 4.468895 5.114127 4.167670 5.452627 3.464757 1.095704 5.660755 4.498565 2.425048 4.770059 3.017409 4.127732 2.485154 3.192906 5.563638 4.359263 5.032617 6.101221 4.797657 4.798579 4.347276 3.716688 3.784658 1.770554 0.000000 7.553780 3.518033 2.191630 4.756355 4.164327 5.596908 2.687750 4.961249 6.024986 4.163807 6.385674 2.764035 1.096436 6.502010 5.889032 3.672470 5.035356 3.777578 4.440418 2.891436 2.498997 5.979091 5.153291 6.192745 6.893585 4.772896 4.477351 3.791609 3.069304 2.583532 1.761183 1.768313 0.000000 2.664827 4.761710 6.073777 5.018346 3.476412 2.191278 7.301193 6.474953 4.270401 7.462597 2.790776 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5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13248 0.85919 0.97543 0.84725 1.10902 1.30723 0.97420 0.26118 0.38659 0.31815 1.17432 0.81395 0.71652 0.62713 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0.20363 0.21560 1.17422 0.81423 0.72522 0.70677 0.93163 0.92778 0.86476 0.24132 0.24607 0.13590 0.52175 0.27349 0.52213 0.23710 0.51996 0.25900 0.51925 0.25208 0.51903 0.28027 0.51939 0.27611 0.51982 0.26754 0.51876 0.28356 0.51408 0.23673 0.51317 0.24266 0.51950 0.27752 0.52062 0.26262 0.51830 0.25793 0.51690 0.25662 0.51478 0.26792 0.51724 0.26624 0.51612 0.26827 0.51469 0.26749 0.51225 0.25182 0.51492 0.27794 0.51410 0.26126 0.51331 0.26043 0.51356 0.25137 0.51808 0.26026 -2.8793 -1.2529 1.3751 3.4280 -104.9932 -94.7670 -93.2832 -6.8118 5.1110 1.8318 -7.3121 2.9142 4.3979 -6.8118 5.1110 1.8318 -31.5880 16.7456 -1.7103 -1.8900 -18.5218 15.5814 4.5085 7.0588 0.5849 5.1894 -2945.5952 -1212.9737 -514.0664 -46.9699 51.6345 1.7865 -6.5619 -22.4114 -5.0887 -710.6053 -566.6789 -292.3655 23.4502 7.8317 1.2269 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 0 184.14919999999995 AuxInfo=1/0/N:12,13,14,15,10,8,7,9,5,4,2,11,3,6,1/E:(1,2)(3,4)/CRV:12.3,15.1/rA:39O1CCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s3;s4;s4;s7s8;s1s6s9;s3;s3;s6;s6;s2;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.190153 0.000000 5.635540 1.578024 0.000000 3.596191 1.555984 2.611293 0.000000 3.587641 1.549254 2.613568 2.539669 0.000000 2.461185 2.629378 4.033898 3.065194 1.565577 0.000000 6.469787 2.545171 1.561959 2.969830 3.954388 5.173807 0.000000 4.869681 2.574578 3.044213 1.546841 3.930041 4.503646 2.538108 0.000000 2.434161 2.555439 3.978375 1.556012 2.955293 2.610256 4.390183 2.542985 0.000000 6.123109 3.001581 2.603473 2.559224 4.446998 5.425822 1.543521 1.543447 3.926686 0.000000 1.261524 2.983951 4.488115 2.568788 2.527435 1.545006 5.322829 3.918787 1.526218 5.124833 0.000000 5.906873 2.603240 1.553979 3.216059 3.098235 4.588758 2.550519 3.784922 4.635070 3.158202 4.955503 0.000000 6.576303 2.565612 1.552665 3.958952 3.128854 4.534944 2.512570 4.408494 5.109296 3.923139 5.391821 2.521165 0.000000 2.795686 3.956705 5.153858 4.409019 2.543748 1.545328 6.466244 5.919146 3.932572 6.763765 2.538059 5.394796 5.490382 0.000000 3.407364 3.205841 4.597962 3.827097 2.571558 1.561027 5.548984 4.975984 3.204573 5.953338 2.518607 5.534404 4.781097 2.528641 0.000000 4.559993 1.114278 2.159101 2.160016 2.174076 2.859910 2.741763 2.792913 2.763565 3.334675 3.299225 3.517477 2.686402 4.304452 2.847424 0.000000 3.609031 2.176361 2.879815 1.111761 2.770416 3.405415 3.379748 2.168490 2.169982 2.829607 2.829929 2.901218 4.330867 4.475589 4.502956 3.075344 0.000000 4.489675 2.196254 2.823498 3.509608 1.107025 2.171483 4.269254 4.758245 3.965649 5.077617 3.472238 3.365795 2.745737 2.789157 2.736478 2.531377 3.786563 0.000000 3.640076 2.178907 2.871816 2.800806 1.108862 2.176851 4.268690 4.236388 3.356316 4.619425 2.830239 2.757449 3.562917 2.668891 3.508704 3.089489 2.570227 1.777976 0.000000 6.726717 2.807831 2.185128 3.354352 4.254169 5.307307 1.111062 2.798529 4.535310 2.170370 5.520139 3.500284 2.663067 6.692465 5.362879 2.539158 4.040309 4.464180 4.811008 0.000000 7.472258 3.510264 2.187767 3.989352 4.782286 6.121230 1.108656 3.503256 5.460333 2.188887 6.345841 2.734347 2.751915 7.322122 6.529047 3.750243 4.228042 4.962166 4.975156 1.779402 0.000000 4.940430 3.528897 4.048131 2.185685 4.721807 5.107123 3.505561 1.108038 2.779204 2.193788 4.216229 4.547371 5.475215 6.449840 5.666502 3.807418 2.482386 5.651501 4.895036 3.816458 4.354824 0.000000 5.169537 2.863255 3.458680 2.175143 4.256627 4.659870 2.821781 1.111376 2.735411 2.178018 4.155970 4.523837 4.562648 6.171841 4.773869 2.626841 3.082038 4.973652 4.804176 2.624990 3.824938 1.780331 0.000000 3.087199 2.832177 4.265160 2.175417 3.394961 2.935192 4.503563 2.735993 1.110614 4.161300 2.157893 5.221650 5.205834 4.367197 2.948884 2.580632 3.079095 4.231822 4.063952 4.372378 5.610974 3.080171 2.457716 0.000000 2.531457 3.523568 4.808303 2.208893 3.942041 3.529127 5.039079 2.805419 1.104778 4.258581 2.146406 5.294996 6.067007 4.666606 4.174111 3.791987 2.501136 4.996943 4.153197 5.249667 6.071067 2.584779 3.094474 1.785686 0.000000 7.016483 4.000100 3.551326 3.515689 5.494228 6.410148 2.183346 2.185447 4.721915 1.107428 6.040856 4.140381 4.692018 7.797718 6.803368 4.143751 3.841625 6.087432 5.719578 2.485206 2.519267 2.544071 2.485352 4.806406 4.934466 0.000000 6.237141 3.432853 2.899204 2.865696 4.671258 5.724799 2.188987 2.183076 4.293095 1.108055 5.362271 2.865286 4.317446 6.914538 6.498167 4.043572 2.687392 5.352683 4.576400 3.093527 2.518301 2.500681 3.093585 4.769949 4.497604 1.774181 0.000000 5.542450 2.851620 2.226362 2.893309 3.393265 4.693681 2.874055 3.415665 4.303687 2.900626 4.724501 1.104389 3.509238 5.505965 5.799214 3.870915 2.266965 3.951405 2.880297 3.908359 3.161877 3.951543 4.348057 5.044675 4.761844 3.899329 2.312478 0.000000 5.767673 2.920194 2.212128 3.712285 2.828384 4.314457 3.523188 4.597429 4.924876 4.188073 4.901562 1.104898 2.745072 4.831614 5.367959 3.866304 3.322780 2.917017 2.269839 4.354478 3.730966 5.346632 5.305736 5.569758 5.642746 5.207791 3.897324 1.783995 0.000000 7.006239 3.556816 2.193446 4.165889 4.137348 5.659411 2.741851 4.451345 5.649150 3.472462 6.052097 1.106669 2.781087 6.437950 6.525609 4.337348 3.862978 4.253389 3.815532 3.719146 2.458548 5.190749 5.162226 6.181112 6.270960 4.266942 3.091291 1.783071 1.781829 0.000000 6.462949 2.900751 2.220158 4.381341 2.877287 4.272510 3.500902 5.130734 5.385441 4.795272 5.355023 2.752756 1.104906 4.951356 4.605673 3.146309 4.630351 2.192283 3.210291 3.723238 3.744653 6.161628 5.348745 5.568637 6.382909 5.659425 5.062662 3.778314 2.513053 3.107515 0.000000 6.703513 2.763473 2.207126 4.175120 3.420373 4.577501 2.798245 4.508818 5.125476 4.205653 5.467514 3.499817 1.107073 5.649674 4.455864 2.414685 4.789475 2.985438 4.127108 2.485136 3.181843 5.615121 4.388874 4.984305 6.132377 4.849768 4.834404 4.386593 3.762758 3.811458 1.790359 0.000000 7.597264 3.530373 2.196752 4.778409 4.166918 5.618539 2.701896 5.002831 6.054290 4.194500 6.426146 2.795400 1.106743 6.526952 5.882959 3.674215 5.057195 3.775547 4.457178 2.912522 2.475469 6.038026 5.191047 6.164518 6.951699 4.811951 4.502088 3.826089 3.122481 2.597864 1.781844 1.787626 0.000000 2.689599 4.804419 6.120282 5.081025 3.516822 2.198099 7.347014 6.544058 4.291686 7.545528 2.802456 6.433017 6.475741 1.103383 2.764065 5.022905 5.203351 3.790677 3.707188 7.498581 8.259632 6.977486 6.710368 4.621050 4.893410 8.539337 7.738781 6.477632 5.913674 7.494236 5.973589 6.531430 7.537341 0.000000 3.891341 4.271559 5.267183 5.045306 2.774008 2.187944 6.679910 6.523070 4.770044 7.207427 3.501141 5.522865 5.292896 1.106115 2.784517 4.542900 5.155872 2.563095 2.965282 6.862889 7.449311 7.178528 6.729945 5.100397 5.609978 8.246552 7.387757 5.831433 4.836092 6.481833 4.585506 5.432713 6.289212 1.795933 0.000000 2.804641 4.213580 5.270465 4.487818 2.806795 2.199185 6.613630 6.033637 4.154644 6.798224 2.785695 5.196380 5.766069 1.104511 3.505046 4.802506 4.277439 3.195487 2.471975 7.010702 7.407075 6.467439 6.470476 4.823586 4.738456 7.869366 6.770658 5.170052 4.553211 6.227505 5.204113 6.116313 6.731101 1.776881 1.794541 0.000000 4.342865 3.606545 4.752390 4.561291 2.815654 2.190732 5.822703 5.697646 4.192151 6.477007 3.481882 5.691225 4.579974 2.748093 1.106245 3.208084 5.199495 2.522652 3.759736 5.595501 6.700702 6.498857 5.487382 3.948750 5.209394 7.336533 7.026805 6.139741 5.403611 6.603012 4.236732 4.198003 5.647347 3.081047 2.542888 3.779735 0.000000 3.308070 4.196256 5.652667 4.566042 3.536960 2.207649 6.540026 5.681162 3.610461 6.809196 2.768211 6.547395 5.884920 2.774883 1.105145 3.832580 5.212375 3.759617 4.353932 6.323816 7.553671 6.234395 5.424568 3.280312 4.399126 7.620240 7.352466 6.722502 6.362083 7.567006 5.695431 5.527425 6.985884 2.551178 3.147255 3.784804 1.789206 0.000000 3.853334 2.900512 4.269221 3.466934 2.841809 2.234860 4.952736 4.338058 2.927074 5.333623 2.804625 5.431702 4.501451 3.514963 1.103816 2.225308 4.352431 3.084207 3.883712 4.607416 5.968646 5.074221 3.943359 2.359907 3.919915 6.073032 6.024050 5.698545 5.479144 6.365516 4.577128 4.016055 5.568225 3.798174 3.800706 4.390632 1.785799 1.788411 0.000000 0.9540957 0.4398306 0.3598660 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= 195 195 195 195 195 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 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= 9591 NPrTT= 47358 LenC2= 9135 LenP2D= 30708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.19D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 196 196 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -621.829250545561 -621.990172239383 -0.160921693822 -622.196777087004 -0.206604847622 -621.623661147629 0.573115939375 -622.197209900611 -0.573548752982 -622.262596748282 -0.065386847671 -622.262804722867 -0.000207974585 -622.262882351008 -0.000077628141 -622.262885929735 -0.000003578726 -622.263281135990 -0.000395206255 -622.263282073145 -0.000000937155 -622.263281984955 0.000000088190 -622.263282113304 -0.000000128349 -622.263282123189 -0.000000009885 -622.263282124007 -0.000000000818 -622.263282124036 -0.000000000029 -622.263282124028 0.000000000008 -622.263282124 17 6.196266772244e+02 -3.680010650127e+03 1.320976960857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 939524096 MDV= 745310930 LenX= 745310930 LenY= 745271285 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13281659e+00 -4.92934828e-01 5.41006566e-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 8 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 1 1 1 1 1 1 1 0.035603399 0.014213336 -0.022067197 0.000429725 -0.000357804 -0.008409482 -0.003737735 -0.005528872 0.000975502 -0.007193437 -0.000774858 0.010291066 -0.008680949 0.003246996 0.002967495 0.003305448 -0.008715440 -0.010347202 0.001609865 0.000460355 -0.000561571 -0.000350600 0.001935359 -0.003869052 0.001097824 -0.001894641 -0.008547525 -0.003799221 0.002050756 0.000576282 -0.018465013 -0.005975860 0.022329061 0.002231792 0.001040992 -0.000523251 0.002327450 0.001105812 0.000017007 0.003363846 0.001027604 -0.000862246 0.000033163 0.004843141 0.007282561 -0.001052395 0.000579303 0.009015975 -0.000646423 -0.000519847 -0.008250863 0.000360456 -0.006919770 0.002497544 0.000127019 0.000025862 -0.006867265 0.001296635 -0.001030917 0.008018265 -0.005227594 -0.005420896 -0.002311054 0.002799047 0.007262997 -0.001935127 0.002084767 -0.000240731 0.008151428 -0.003007124 -0.000196378 0.009074693 0.002845826 0.005275047 -0.000800907 -0.006036496 0.004530283 0.001953147 -0.001100145 0.000429122 -0.007801847 0.001405502 0.006020895 -0.004372907 0.004434151 -0.004399627 -0.002017846 -0.006422647 -0.001378531 0.000182689 0.004455126 -0.004989714 -0.002337898 0.001152031 0.000631042 0.007360969 -0.006355622 -0.000959369 -0.001367026 0.004372944 0.002528414 0.000925362 -0.002441799 -0.006332141 0.002306664 -0.000440422 0.001399127 -0.005442249 -0.000952839 -0.006561145 -0.000296492 0.006117184 0.001155633 0.000480133 -0.005542739 0.002434465 0.004583163 0.035603399 0.006489968 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -622.269378059826 -622.269430546744 -0.000052486919 -622.269430314992 0.000000231753 -622.269431213924 -0.000000898932 -622.269847920080 -0.000416706156 -622.269848659942 -0.000000739862 -622.269848358477 0.000000301465 -622.269848931971 -0.000000573494 -622.269848957968 -0.000000025997 -622.269848958496 -0.000000000528 -622.269848958533 -0.000000000036 -622.269848958545 -0.000000000012 -622.269848959 12 6.188690945603e+02 -3.659991768145e+03 1.311431861040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 939524096 MDV= 745310930 LenX= 745310930 LenY= 745271285 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 -18.747034 -9.977041 -9.917900 -9.912551 -9.905738 -9.901100 -9.897726 -9.894294 -9.892191 -9.891721 -9.890777 -9.888958 -9.881684 -9.881220 -9.876268 -0.941561 -0.777996 -0.741308 -0.715584 -0.686950 -0.650522 -0.619629 -0.616278 -0.614809 -0.589926 -0.539888 -0.529854 -0.516901 -0.474983 -0.446882 -0.421283 -0.417116 -0.411223 -0.401463 -0.394023 -0.383022 -0.380453 -0.369964 -0.360934 -0.358607 -0.351069 -0.342771 -0.334035 -0.328071 -0.325279 -0.314903 -0.309567 -0.305784 -0.303967 -0.298152 -0.294084 -0.291868 -0.285281 -0.279201 -0.265613 -0.250759 -0.247480 -0.186972 -0.058190 0.069541 0.073004 0.081274 0.086909 0.099646 0.105565 0.110718 0.114027 0.116699 0.118857 0.124729 0.128619 0.134052 0.140650 0.148825 0.150872 0.159266 0.162992 0.166682 0.167627 0.172970 0.177839 0.179682 0.187496 0.191020 0.193347 0.204102 0.205448 0.212631 0.219450 0.223216 0.229016 0.231580 0.240159 0.242960 0.247647 0.257758 0.260118 0.276237 0.280662 0.295163 0.299414 0.309704 0.312673 0.317586 0.320893 0.334820 0.341341 0.349375 0.353299 0.362377 0.370913 0.374502 0.382058 0.393465 0.395169 0.407788 0.421464 0.423560 0.438465 0.448651 0.463676 0.469532 0.485949 0.493817 0.504412 0.519844 0.523650 0.535786 0.548464 0.564955 0.570995 0.575261 0.582046 0.585291 0.610585 0.672191 0.685483 0.697223 0.738215 0.786978 0.821617 0.829999 0.838640 0.866834 0.890419 0.906684 0.908175 0.926795 0.953196 0.959448 0.970370 0.975319 0.993781 1.015818 1.033597 1.059665 1.065565 1.075077 1.089217 1.093830 1.100854 1.109894 1.132392 1.141936 1.156621 1.162675 1.172911 1.175305 1.191180 1.200265 1.210977 1.249803 1.271972 1.294432 1.321017 1.334021 1.340172 1.395050 1.418443 1.467198 1.516331 1.546739 1.681672 22.423474 22.528752 22.572414 22.601455 22.613667 22.644698 22.655788 22.659651 22.676912 22.687534 22.692069 22.711367 22.734801 22.741638 41.548178 29.116910 15.955554 15.958369 15.960426 15.958124 15.957681 15.954694 15.956204 15.957430 15.956438 15.957707 15.957239 15.956057 15.956160 15.956230 2.630986 1.299365 1.376384 1.363941 1.382184 1.493214 1.367340 1.397023 1.340206 1.389466 1.415231 1.398807 1.301194 1.136687 1.397582 1.081858 1.011176 0.995046 1.051699 1.044885 1.264212 1.323869 1.112654 1.069800 1.169304 1.375930 1.093130 1.107905 1.100886 1.232238 1.153881 1.371148 1.237043 1.417919 1.300798 1.338975 1.349512 1.291916 1.274511 1.237249 1.446795 1.496905 2.278469 2.068039 1.038946 1.156371 1.062232 1.050392 1.083243 1.067179 1.105735 1.121991 0.997697 1.174920 1.054253 1.212140 1.142992 1.280802 0.993415 1.301229 1.185684 1.094272 1.280770 1.090976 1.317563 1.211168 1.280351 1.130578 1.088563 1.086854 1.232227 1.321027 1.351168 1.311363 1.420850 1.505973 1.357365 1.453322 1.395561 1.414746 1.568430 1.626042 1.699220 1.189577 1.415927 1.598159 1.566180 1.587312 1.669711 1.515966 1.883194 1.561892 1.681926 1.696081 1.627437 1.940039 1.842984 1.805297 1.837072 2.251678 2.210152 2.260539 2.143877 2.305321 2.071937 2.004933 2.355984 1.952358 1.987250 2.536550 2.569664 2.274183 2.006362 2.381127 1.935020 1.773907 2.251981 2.026263 2.213181 1.981508 1.910605 2.049049 2.130192 2.292309 2.103022 2.586528 2.400873 2.445859 2.564746 2.852131 2.777604 2.720931 2.664866 3.062993 2.991926 3.114156 3.040653 2.989664 3.011410 3.005968 2.726447 2.696725 2.756830 2.724253 2.723092 2.849337 2.673832 2.743557 2.755573 2.688064 2.697731 2.764946 2.703387 2.698977 2.747775 2.762700 2.731035 2.754302 2.892604 2.776471 2.910205 2.883072 2.828393 3.007436 2.967746 3.123048 3.182836 5.132263 57.419681 57.409379 57.412426 57.404904 57.409150 57.398841 57.399964 57.393490 57.391177 57.370239 57.389035 57.395543 57.399064 57.393622 105.844441 6.188690945603D+02 PT2332.700S 2017-09-10T09:58:13.000+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 O 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 H H H H H H H -0.170726 -0.105521 0.381867 -0.063579 -0.578010 0.267460 -0.473688 -0.460398 -0.629429 -0.445110 0.100556 -0.804600 -0.788305 -0.754640 -0.767913 0.204757 0.240763 0.221036 0.228669 0.200702 0.204506 0.212644 0.197677 0.249185 0.244167 0.202984 0.216762 0.223766 0.226478 0.217294 0.216524 0.215609 0.217820 0.235932 0.207134 0.224638 0.226260 0.235067 0.221661 0.00000 -9.90110 -9.89773 -9.89429 -9.89219 -9.89172 -9.89078 -9.88896 -9.88168 -9.88122 -9.87627 -0.94156 -0.77800 -0.74131 -0.71558 -0.68695 -0.65052 -0.61963 -0.61628 -0.61481 -0.58993 -0.53989 -0.52985 -0.51690 -0.47498 -0.44688 -0.42128 -0.41712 -0.41122 -0.40146 -0.39402 -0.38302 -0.38045 -0.36996 -0.36093 -0.35861 -0.35107 -0.34277 -0.33403 -0.32807 -0.32528 -0.31490 -0.30957 -0.30578 -0.30397 -0.29815 -0.29408 -0.29187 -0.28528 -0.27920 -0.26561 -0.25076 -0.24748 -0.18697 -0.05819 0.06954 0.07300 0.08127 0.08691 0.09965 0.10557 0.11072 0.11403 0.11670 0.11886 0.12473 0.12862 0.13405 0.14065 0.14882 0.15087 0.15927 0.16299 0.16668 0.16763 0.17297 0.17784 0.17968 0.18750 0.19102 0.19335 0.20410 0.20545 0.21263 0.21945 0.22322 0.22902 0.23158 0.24016 0.24296 0.24765 0.25776 0.26012 0.27624 0.28066 0.29516 0.29941 0.30970 0.31267 0.31759 0.32089 0.33482 0.34134 0.34937 0.35330 0.36238 0.37091 0.37450 0.38206 0.39346 0.39517 0.40779 0.42146 0.42356 0.43846 0.44865 0.46368 0.46953 0.48595 0.49382 0.50441 0.51984 0.52365 0.53579 0.54846 0.56496 0.57100 0.57526 0.58205 0.58529 0.61059 0.67219 0.68548 0.69722 0.73822 0.78698 0.82162 0.83000 0.83864 0.86683 0.89042 0.90668 0.90818 0.92680 0.95320 0.95945 0.97037 0.97532 0.99378 1.01582 1.03360 1.05966 1.06557 1.07508 1.08922 1.09383 1.10085 1.10989 1.13239 1.14194 1.15662 1.16268 1.17291 1.17531 1.19118 1.20026 1.21098 1.24980 1.27197 1.29443 1.32102 1.33402 1.34017 1.39505 1.41844 1.46720 1.51633 1.54674 1.68167 22.42347 22.52875 22.57241 22.60146 22.61367 22.64470 22.65579 22.65965 22.67691 22.68753 22.69207 22.71137 22.73480 22.74164 41.54818 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 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0.30009 0.50791 0.26280 0.50952 0.24959 0.51438 0.28684 0.51525 0.27471 0.51364 0.26636 0.51281 0.26392 0.51078 0.27675 0.51286 0.27263 0.51139 0.27699 0.51061 0.27595 0.50895 0.25802 0.51079 0.28875 0.51020 0.26626 0.50953 0.27024 0.51009 0.25889 0.51389 0.26825 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 O 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 H H H H H H H -0.191914 -0.081557 0.365183 -0.071219 -0.558967 0.247919 -0.452476 -0.438731 -0.600413 -0.430658 0.116185 -0.786650 -0.772423 -0.737798 -0.746992 0.189140 0.227991 0.213184 0.223391 0.192886 0.197724 0.208933 0.186809 0.229288 0.240892 0.198778 0.210037 0.219996 0.223271 0.212475 0.214509 0.211622 0.213433 0.233032 0.200459 0.223545 0.220229 0.231024 0.217864 0.00000 -1.19095544e+00 -5.12765743e-01 5.93242070e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0271 -1.3033 1.5079 3.6243 -105.4264 -94.8560 -93.9777 -6.8445 5.5543 2.0464 -7.3397 3.2307 4.1090 -6.8445 5.5543 2.0464 -33.3917 16.7877 0.1982 -2.4227 -18.8293 17.8680 2.9864 6.2637 1.4179 6.2585 -2993.3165 -1230.2953 -529.7730 -41.2998 62.4927 7.8770 -4.2946 -18.1932 -1.7692 -721.0645 -581.5494 -299.6413 26.3706 10.0304 1.1584 0 -622.269849 3.536E-9 4.228E-5 -5.4568751,2.4019551,3.05492,-5.0886966,4.1294973,1.5214159 C01 [X(C14H24O1)] -1.1909554 -0.5127657 0.5932421 @ -0.000043495 0.000020909 0.000003340 -0.000125643 0.000014771 -0.000021790 0.000064036 0.000017103 0.000027427 0.000019037 -0.000032982 0.000026102 0.000053077 -0.000004838 -0.000058034 -0.000033313 -0.000111082 0.000169836 0.000014152 -0.000051172 0.000012523 -0.000019441 -0.000026929 -0.000017999 -0.000149473 0.000066862 0.000012458 -0.000020059 0.000001403 -0.000023192 0.000135116 0.000079596 -0.000078686 0.000003730 -0.000006138 -0.000012076 0.000021166 -0.000049395 0.000008215 0.000045718 0.000038784 -0.000066408 -0.000011759 0.000072074 -0.000162752 0.000012874 -0.000002548 0.000033977 -0.000014454 0.000000365 -0.000042156 0.000019755 -0.000007903 0.000021179 -0.000002213 0.000022545 -0.000004536 0.000005656 -0.000016913 0.000021055 -0.000011068 -0.000043022 -0.000012638 -0.000024590 0.000010930 -0.000007364 -0.000014671 -0.000010037 0.000029198 -0.000002646 0.000001603 0.000021924 -0.000011212 0.000031003 -0.000011271 -0.000029054 -0.000018839 0.000015832 -0.000012598 -0.000031494 -0.000025014 0.000007968 0.000012976 -0.000009976 0.000033199 -0.000018319 0.000001164 -0.000007550 -0.000028650 0.000008010 0.000031822 -0.000015742 -0.000000991 0.000019291 -0.000004991 0.000017355 0.000003432 -0.000024903 -0.000005342 0.000012522 0.000037272 0.000009350 0.000011691 0.000003217 0.000025121 -0.000003662 0.000039042 0.000005962 0.000012798 -0.000011810 0.000030386 0.000018730 0.000030324 0.000025522 -0.000008868 0.000016927 0.000034287 184.14919999999995 AuxInfo=1/0/N:12,13,14,15,10,8,7,9,5,4,2,11,3,6,1/E:(1,2)(3,4)/CRV:12.3,15.1/rA:39O1CCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s3;s4;s4;s7s8;s1s6s9;s3;s3;s6;s6;s2;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000166357 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.14919999999995 0 1 AuxInfo=1/0/N:12,13,14,15,10,8,7,9,5,4,2,11,3,6,1/E:(1,2)(3,4)/CRV:12.3,15.1/rA:39O1CCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s3;s4;s4;s7s8;s1s6s9;s3;s3;s6;s6;s2;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23382.inp" -scrdir="/scratch/" chk=000166357-Freq.chk nprocshared=4 mem=7GB #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 000166357 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 16 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 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 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 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| 0.000192 0.000051 0.007481 0.001616 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.036837e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1107.4209719598 198 456 198 58 58 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 0 184.14919999999995 AuxInfo=1/0/N:12,13,14,15,10,8,7,9,5,4,2,11,3,6,1/E:(1,2)(3,4)/CRV:12.3,15.1/rA:39O1CCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s3;s4;s4;s7s8;s1s6s9;s3;s3;s6;s6;s2;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.190152 0.000000 5.635540 1.578024 0.000000 3.596190 1.555984 2.611293 0.000000 3.587641 1.549255 2.613568 2.539669 0.000000 2.461185 2.629378 4.033898 3.065193 1.565577 0.000000 6.469787 2.545172 1.561959 2.969831 3.954388 5.173807 0.000000 4.869681 2.574577 3.044212 1.546842 3.930041 4.503645 2.538108 0.000000 2.434161 2.555438 3.978375 1.556012 2.955293 2.610255 4.390183 2.542986 0.000000 6.123108 3.001580 2.603472 2.559224 4.446998 5.425821 1.543521 1.543446 3.926686 0.000000 1.261525 2.983950 4.488115 2.568787 2.527434 1.545006 5.322829 3.918787 1.526218 5.124832 0.000000 5.906873 2.603241 1.553979 3.216059 3.098236 4.588758 2.550519 3.784921 4.635070 3.158202 4.955503 0.000000 6.576303 2.565613 1.552666 3.958953 3.128854 4.534944 2.512570 4.408494 5.109296 3.923139 5.391821 2.521166 0.000000 2.795686 3.956706 5.153858 4.409019 2.543748 1.545328 6.466245 5.919146 3.932572 6.763765 2.538059 5.394797 5.490382 0.000000 3.407364 3.205841 4.597962 3.827096 2.571557 1.561027 5.548983 4.975983 3.204572 5.953338 2.518607 5.534404 4.781097 2.528641 0.000000 4.559993 1.114279 2.159101 2.160017 2.174077 2.859910 2.741764 2.792913 2.763565 3.334675 3.299226 3.517478 2.686402 4.304453 2.847424 0.000000 3.609031 2.176361 2.879815 1.111762 2.770416 3.405414 3.379748 2.168490 2.169983 2.829607 2.829929 2.901218 4.330867 4.475589 4.502956 3.075345 0.000000 4.489675 2.196255 2.823498 3.509608 1.107025 2.171483 4.269254 4.758244 3.965649 5.077617 3.472239 3.365795 2.745737 2.789158 2.736478 2.531377 3.786563 0.000000 3.640075 2.178907 2.871817 2.800805 1.108862 2.176850 4.268690 4.236387 3.356315 4.619425 2.830238 2.757449 3.562918 2.668891 3.508704 3.089489 2.570227 1.777977 0.000000 6.726717 2.807831 2.185128 3.354353 4.254170 5.307306 1.111063 2.798529 4.535310 2.170371 5.520138 3.500284 2.663067 6.692465 5.362879 2.539158 4.040310 4.464179 4.811008 0.000000 7.472258 3.510264 2.187766 3.989353 4.782286 6.121230 1.108656 3.503256 5.460333 2.188887 6.345840 2.734347 2.751915 7.322122 6.529047 3.750242 4.228043 4.962165 4.975157 1.779402 0.000000 4.940430 3.528896 4.048131 2.185684 4.721807 5.107122 3.505561 1.108038 2.779204 2.193787 4.216229 4.547371 5.475215 6.449840 5.666502 3.807419 2.482386 5.651501 4.895036 3.816459 4.354824 0.000000 5.169537 2.863255 3.458680 2.175143 4.256628 4.659869 2.821781 1.111377 2.735411 2.178018 4.155970 4.523838 4.562648 6.171841 4.773869 2.626841 3.082039 4.973653 4.804176 2.624991 3.824938 1.780331 0.000000 3.087199 2.832177 4.265160 2.175417 3.394961 2.935192 4.503563 2.735994 1.110614 4.161300 2.157893 5.221650 5.205834 4.367197 2.948884 2.580632 3.079096 4.231822 4.063951 4.372378 5.610974 3.080172 2.457715 0.000000 2.531457 3.523568 4.808303 2.208893 3.942041 3.529127 5.039080 2.805420 1.104778 4.258582 2.146405 5.294997 6.067007 4.666606 4.174111 3.791988 2.501136 4.996944 4.153196 5.249668 6.071068 2.584779 3.094474 1.785686 0.000000 7.016483 4.000100 3.551326 3.515689 5.494229 6.410147 2.183347 2.185447 4.721915 1.107429 6.040856 4.140382 4.692018 7.797719 6.803368 4.143751 3.841625 6.087432 5.719578 2.485206 2.519268 2.544071 2.485353 4.806407 4.934466 0.000000 6.237141 3.432853 2.899204 2.865697 4.671258 5.724798 2.188987 2.183076 4.293095 1.108055 5.362270 2.865286 4.317446 6.914538 6.498166 4.043572 2.687392 5.352683 4.576400 3.093527 2.518301 2.500681 3.093586 4.769949 4.497604 1.774182 0.000000 5.542449 2.851621 2.226363 2.893309 3.393266 4.693681 2.874056 3.415665 4.303687 2.900626 4.724501 1.104390 3.509239 5.505966 5.799214 3.870916 2.266964 3.951405 2.880298 3.908359 3.161877 3.951542 4.348057 5.044675 4.761844 3.899330 2.312478 0.000000 5.767672 2.920194 2.212127 3.712284 2.828384 4.314457 3.523188 4.597428 4.924875 4.188072 4.901561 1.104898 2.745072 4.831615 5.367959 3.866303 3.322779 2.917017 2.269839 4.354478 3.730965 5.346631 5.305735 5.569758 5.642746 5.207791 3.897324 1.783995 0.000000 7.006239 3.556816 2.193446 4.165889 4.137348 5.659411 2.741851 4.451345 5.649150 3.472462 6.052097 1.106668 2.781087 6.437950 6.525609 4.337348 3.862978 4.253389 3.815532 3.719146 2.458547 5.190748 5.162226 6.181112 6.270960 4.266943 3.091291 1.783072 1.781829 0.000000 6.462949 2.900752 2.220159 4.381342 2.877287 4.272510 3.500903 5.130734 5.385441 4.795272 5.355023 2.752756 1.104906 4.951357 4.605674 3.146309 4.630351 2.192283 3.210291 3.723239 3.744653 6.161628 5.348746 5.568637 6.382909 5.659425 5.062662 3.778315 2.513053 3.107515 0.000000 6.703513 2.763473 2.207126 4.175120 3.420373 4.577500 2.798245 4.508818 5.125476 4.205653 5.467513 3.499817 1.107072 5.649675 4.455864 2.414684 4.789474 2.985437 4.127108 2.485136 3.181842 5.615121 4.388874 4.984304 6.132377 4.849768 4.834404 4.386594 3.762758 3.811458 1.790359 0.000000 7.597263 3.530373 2.196752 4.778409 4.166917 5.618539 2.701895 5.002830 6.054289 4.194500 6.426146 2.795399 1.106742 6.526953 5.882959 3.674214 5.057194 3.775547 4.457178 2.912521 2.475469 6.038025 5.191047 6.164517 6.951699 4.811951 4.502088 3.826089 3.122480 2.597864 1.781843 1.787626 0.000000 2.689599 4.804418 6.120282 5.081024 3.516822 2.198099 7.347014 6.544059 4.291686 7.545528 2.802456 6.433017 6.475742 1.103382 2.764065 5.022905 5.203351 3.790678 3.707188 7.498581 8.259632 6.977486 6.710368 4.621050 4.893409 8.539337 7.738780 6.477632 5.913674 7.494236 5.973590 6.531430 7.537341 0.000000 3.891340 4.271559 5.267184 5.045306 2.774008 2.187945 6.679910 6.523070 4.770044 7.207427 3.501141 5.522866 5.292896 1.106115 2.784517 4.542900 5.155872 2.563096 2.965282 6.862889 7.449311 7.178528 6.729945 5.100396 5.609977 8.246553 7.387757 5.831434 4.836092 6.481834 4.585507 5.432714 6.289212 1.795932 0.000000 2.804641 4.213580 5.270465 4.487818 2.806795 2.199186 6.613630 6.033638 4.154643 6.798224 2.785696 5.196381 5.766070 1.104511 3.505046 4.802506 4.277440 3.195487 2.471975 7.010702 7.407075 6.467439 6.470477 4.823586 4.738456 7.869366 6.770658 5.170052 4.553211 6.227505 5.204113 6.116313 6.731101 1.776881 1.794541 0.000000 4.342865 3.606546 4.752391 4.561291 2.815654 2.190732 5.822703 5.697647 4.192151 6.477008 3.481882 5.691226 4.579975 2.748093 1.106246 3.208084 5.199495 2.522652 3.759736 5.595501 6.700702 6.498857 5.487382 3.948750 5.209395 7.336533 7.026805 6.139742 5.403611 6.603012 4.236733 4.198004 5.647347 3.081048 2.542888 3.779735 0.000000 3.308071 4.196257 5.652668 4.566042 3.536960 2.207649 6.540026 5.681162 3.610461 6.809196 2.768212 6.547395 5.884920 2.774883 1.105145 3.832580 5.212376 3.759618 4.353933 6.323817 7.553672 6.234396 5.424568 3.280312 4.399126 7.620240 7.352466 6.722503 6.362083 7.567006 5.695432 5.527425 6.985883 2.551178 3.147255 3.784805 1.789205 0.000000 3.853333 2.900512 4.269221 3.466934 2.841809 2.234859 4.952737 4.338058 2.927073 5.333624 2.804624 5.431702 4.501451 3.514963 1.103815 2.225308 4.352431 3.084207 3.883712 4.607416 5.968646 5.074221 3.943359 2.359907 3.919914 6.073032 6.024050 5.698545 5.479143 6.365515 4.577128 4.016055 5.568225 3.798174 3.800706 4.390631 1.785800 1.788410 0.000000 C14H24O 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 0 184.14919999999995 AuxInfo=1/0/N:12,13,14,15,10,8,7,9,5,4,2,11,3,6,1/E:(1,2)(3,4)/CRV:12.3,15.1/rA:39O1CCCCCCCCCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s5;s3;s4;s4;s7s8;s1s6s9;s3;s3;s6;s6;s2;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9540958 0.4398306 0.3598660 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= 9591 NPrTT= 47358 LenC2= 9135 LenP2D= 30708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.19D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 195 195 195 196 196 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -621.856030308278 -622.007589158038 -0.151558849760 -622.180385949717 -0.172796791679 -621.336894409662 0.843491540056 -622.167826882651 -0.830932472989 -622.269157263387 -0.101330380737 -622.269354562669 -0.000197299282 -622.269481175291 -0.000126612622 -622.269485770731 -0.000004595440 -622.269988355954 -0.000502585222 -622.269989524502 -0.000001168549 -622.269989399311 0.000000125191 -622.269989574491 -0.000000175180 -622.269989588717 -0.000000014226 -622.269989589833 -0.000000001116 -622.269989589824 0.000000000009 -622.269989589873 -0.000000000048 -622.269989590 17 6.188684331628e+02 -3.659991069478e+03 1.311431674766e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153703. IVT= 138952 IEndB= 138952 NGot= 939524096 MDV= 745310594 LenX= 745310594 LenY= 745270949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198025987. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.12D-15 1.00D-09 XBig12= 1.53D+02 3.33D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.12D-15 1.00D-09 XBig12= 3.26D+01 1.41D+00. 117 vectors produced by pass 2 Test12= 8.12D-15 1.00D-09 XBig12= 2.68D-02 1.10D-02. 117 vectors produced by pass 3 Test12= 8.12D-15 1.00D-09 XBig12= 9.64D-06 2.83D-04. 48 vectors produced by pass 4 Test12= 8.12D-15 1.00D-09 XBig12= 5.47D-10 2.38D-06. 3 vectors produced by pass 5 Test12= 8.12D-15 1.00D-09 XBig12= 2.19D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 519 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.068 -0.425 144.636 -3.102 -0.923 125.477 251.794 9.221 232.005 -13.825 -7.065 228.840 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2991.900S 2017-09-10T10:10:54.000+02:00 -18.74703 -9.97705 -9.91791 -9.91256 -9.90575 -9.90111 -9.89773 -9.89430 -9.89220 -9.89172 -9.89078 -9.88897 -9.88169 -9.88122 -9.87627 -0.94156 -0.77801 -0.74131 -0.71559 -0.68695 -0.65052 -0.61963 -0.61628 -0.61481 -0.58993 -0.53989 -0.52986 -0.51690 -0.47498 -0.44688 -0.42129 -0.41712 -0.41123 -0.40147 -0.39402 -0.38302 -0.38045 -0.36996 -0.36094 -0.35861 -0.35107 -0.34277 -0.33403 -0.32807 -0.32528 -0.31490 -0.30957 -0.30578 -0.30397 -0.29815 -0.29408 -0.29187 -0.28528 -0.27920 -0.26561 -0.25076 -0.24748 -0.18697 -0.05819 0.06954 0.07300 0.08127 0.08691 0.09964 0.10556 0.11070 0.11402 0.11669 0.11885 0.12473 0.12861 0.13404 0.14065 0.14882 0.15087 0.15926 0.16299 0.16668 0.16762 0.17297 0.17784 0.17968 0.18749 0.19102 0.19334 0.20410 0.20545 0.21263 0.21945 0.22321 0.22901 0.23158 0.24016 0.24296 0.24764 0.25775 0.26012 0.27623 0.28066 0.29515 0.29941 0.30970 0.31266 0.31758 0.32089 0.33482 0.34133 0.34937 0.35330 0.36237 0.37090 0.37450 0.38205 0.39346 0.39517 0.40778 0.42146 0.42355 0.43846 0.44864 0.46367 0.46953 0.48594 0.49380 0.50439 0.51983 0.52364 0.53576 0.54845 0.56495 0.57098 0.57526 0.58202 0.58524 0.61057 0.67217 0.68545 0.69719 0.73821 0.78696 0.82160 0.82999 0.83863 0.86683 0.89040 0.90668 0.90817 0.92678 0.95319 0.95944 0.97036 0.97532 0.99375 1.01582 1.03360 1.05966 1.06556 1.07507 1.08921 1.09382 1.10085 1.10990 1.13238 1.14193 1.15662 1.16267 1.17291 1.17530 1.19117 1.20026 1.21098 1.24980 1.27197 1.29442 1.32102 1.33402 1.34017 1.39505 1.41844 1.46719 1.51634 1.54675 1.68168 22.42347 22.52875 22.57241 22.60145 22.61366 22.64470 22.65578 22.65965 22.67690 22.68753 22.69206 22.71136 22.73479 22.74163 41.54818 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 O 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 H H H H H H H -0.191917 -0.081653 0.365021 -0.071307 -0.558894 0.247739 -0.452487 -0.438790 -0.600509 -0.430605 0.116306 -0.786578 -0.772435 -0.737769 -0.746965 0.189204 0.228049 0.213200 0.223409 0.192906 0.197722 0.208942 0.186834 0.229326 0.240905 0.198788 0.210045 0.220003 0.223261 0.212472 0.214523 0.211645 0.213442 0.233028 0.200454 0.223542 0.220232 0.231029 0.217884 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 O C C C C C C C C C C C C C C -0.191917 0.107551 0.365021 0.156741 -0.122285 0.247739 -0.061860 -0.043013 -0.130279 -0.021772 0.116306 -0.130842 -0.132825 -0.080745 -0.077821 0.00000 -1.17565476e+00 -5.39864859e-01 5.99742636e-01 1.67067530e+02 -4.25438643e-01 1.44635525e+02 -3.10169836e+00 -9.23483810e-01 1.25477366e+02 -17.7961 -5.1138 -0.0008 -0.0006 -0.0004 16.3119 45.9806 73.8946 113.8898 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 45.9329 73.8674 113.8831 136.4624 177.6500 184.9949 191.9597 229.9588 239.8623 241.8670 262.0153 273.8471 284.5453 301.7217 328.7891 342.6576 350.7597 360.6013 404.2615 420.1782 443.5938 454.3609 495.6197 507.5753 555.1802 581.2720 677.0574 685.7507 739.0575 790.0937 839.9089 851.1173 857.4649 888.9323 908.0230 926.1002 928.3264 938.5178 943.5951 957.8165 987.0503 992.5588 1002.4729 1018.7905 1036.7774 1066.7125 1079.4095 1089.1522 1106.1590 1128.3024 1148.2173 1154.8318 1188.9957 1193.4794 1198.7545 1211.3549 1215.7507 1244.0610 1260.8673 1272.7108 1290.8898 1295.6259 1307.2351 1313.8214 1331.5490 1340.5312 1341.6934 1346.7290 1351.7117 1373.4265 1376.5342 1392.0624 1395.1431 1440.0761 1451.5463 1454.1130 1461.6734 1464.5507 1465.1524 1465.9792 1475.7598 1475.8923 1477.4885 1486.0336 1490.4419 1492.7961 1615.8444 2925.8955 2949.0701 2951.9122 2956.9871 2966.0135 2968.0263 2970.6200 2976.5612 2978.6541 2979.2526 2984.3245 3012.8733 3020.0796 3030.1409 3036.4857 3057.7450 3058.4617 3064.9407 3068.8549 3071.6823 3076.3353 3079.4106 3084.9200 3093.2893 4.2955 3.5082 2.6760 2.4988 1.1733 1.2898 1.7463 1.4601 1.4538 1.2371 2.0420 2.2415 2.6549 2.4538 3.3432 2.5767 2.6599 2.1146 2.2879 2.8102 2.5164 3.0029 2.6949 2.8685 2.1087 3.0565 3.1986 4.1638 2.6144 2.2821 1.6413 2.2002 1.9797 2.2125 1.8492 1.7273 1.6686 1.5903 1.6961 1.6895 1.7534 1.3688 1.3609 2.1713 1.8617 1.9310 1.6405 2.0360 1.7358 2.3332 2.0099 1.9063 1.5858 2.5052 2.1311 2.4717 2.2872 1.6182 1.7243 1.3454 1.5444 1.3871 1.3579 1.5530 1.4271 1.5200 1.5681 1.4579 1.4998 1.2006 1.2004 1.2068 1.2116 1.0875 1.0712 1.0836 1.0580 1.0783 1.0564 1.0563 1.0785 1.0585 1.0604 1.0532 1.0640 1.0618 9.8186 1.0800 1.0712 1.0611 1.0674 1.0455 1.0554 1.0616 1.0507 1.0360 1.0505 1.0366 1.0989 1.0958 1.1013 1.1029 1.0978 1.0970 1.0984 1.0985 1.0995 1.0984 1.0995 1.0988 1.0987 0.0053 0.0113 0.0204 0.0274 0.0218 0.0260 0.0379 0.0455 0.0493 0.0426 0.0826 0.0990 0.1266 0.1316 0.2129 0.1783 0.1928 0.1620 0.2203 0.2923 0.2917 0.3652 0.3900 0.4354 0.3829 0.6085 0.8639 1.1536 0.8413 0.8393 0.6822 0.9390 0.8576 1.0301 0.8983 0.8728 0.8472 0.8253 0.8897 0.9132 1.0065 0.7945 0.8058 1.3278 1.1790 1.2946 1.1261 1.4230 1.2514 1.7501 1.5612 1.4979 1.3208 2.1025 1.8043 2.1369 1.9918 1.4756 1.6152 1.2840 1.5163 1.3718 1.3672 1.5794 1.4908 1.6093 1.6631 1.5579 1.6146 1.3343 1.3401 1.3779 1.3895 1.3288 1.3298 1.3499 1.3317 1.3627 1.3361 1.3375 1.3839 1.3585 1.3639 1.3703 1.3926 1.3940 15.1043 5.4476 5.4892 5.4476 5.4991 5.4191 5.4776 5.5197 5.4850 5.4158 5.4938 5.4392 5.8773 5.8886 5.9579 5.9912 6.0477 6.0460 6.0792 6.0954 6.1122 6.1248 6.1432 6.1612 6.1941 1.8378 1.6534 0.2068 0.2903 0.0503 0.0170 0.1591 0.1269 0.5291 0.0981 0.0689 0.2543 1.1665 0.0280 3.8484 0.7455 0.5726 0.2382 0.0941 1.1971 0.7672 0.8001 2.5101 1.3966 0.2894 2.2592 4.6847 1.4871 1.7429 0.2756 7.4084 5.0537 0.9335 1.5119 6.6411 7.1962 3.9263 2.9686 0.6202 0.6745 0.3650 5.3608 0.4135 2.6254 9.3011 3.5349 3.0870 15.6305 7.1614 2.4712 20.3325 8.4494 2.8466 18.6197 0.2916 1.2846 6.2261 4.6747 21.3899 1.2672 6.1791 1.6676 3.1779 3.1761 2.5826 0.6410 1.4256 0.2160 0.9163 19.4743 20.9702 23.7830 19.9957 10.5855 1.6456 4.6926 10.1528 12.1145 1.7857 2.5415 5.6201 20.1690 11.2539 15.6805 6.0094 14.0317 170.0434 9.7542 12.6065 30.9129 13.0813 21.5967 28.1820 45.5213 30.7726 44.0527 25.0490 33.2815 42.5937 56.3091 27.2994 72.0489 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